2-Butylbenzenesulfonamide

Details

• Internal ID: a1ff23f2-d769-4bdc-bedc-eca47e218b6b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides
• IUPAC Name: 2-butylbenzenesulfonamide
• SMILES (Canonical): CCCCC1=CC=CC=C1S(=O)(=O)N
• SMILES (Isomeric): CCCCC1=CC=CC=C1S(=O)(=O)N
• InChI: InChI=1S/C10H15NO2S/c1-2-3-6-9-7-4-5-8-10(9)14(11,12)13/h4-5,7-8H,2-3,6H2,1H3,(H2,11,12,13)
• InChI Key: XIZNSFKZKZTGNG-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₂S
• Molecular Weight: 213.30 g/mol
• Exact Mass: 213.08234989 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8656	86.56%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5119	51.19%
OATP2B1 inhibitior	-	0.8676	86.76%
OATP1B1 inhibitior	+	0.9699	96.99%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9418	94.18%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.8498	84.98%
CYP3A4 substrate	-	0.6556	65.56%
CYP2C9 substrate	-	0.7886	78.86%
CYP2D6 substrate	-	0.8234	82.34%
CYP3A4 inhibition	-	0.9558	95.58%
CYP2C9 inhibition	-	0.7201	72.01%
CYP2C19 inhibition	-	0.5881	58.81%
CYP2D6 inhibition	-	0.9234	92.34%
CYP1A2 inhibition	+	0.5161	51.61%
CYP2C8 inhibition	-	0.8187	81.87%
CYP inhibitory promiscuity	-	0.6305	63.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5577	55.77%
Carcinogenicity (trinary)	Non-required	0.5044	50.44%
Eye corrosion	-	0.9511	95.11%
Eye irritation	+	0.7949	79.49%
Skin irritation	-	0.7042	70.42%
Skin corrosion	-	0.8841	88.41%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6872	68.72%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8694	86.94%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6342	63.42%
Acute Oral Toxicity (c)	III	0.6655	66.55%
Estrogen receptor binding	-	0.8276	82.76%
Androgen receptor binding	-	0.8437	84.37%
Thyroid receptor binding	-	0.7945	79.45%
Glucocorticoid receptor binding	-	0.8318	83.18%
Aromatase binding	-	0.8912	89.12%
PPAR gamma	-	0.8257	82.57%
Honey bee toxicity	-	0.9650	96.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL3594	Q16790	Carbonic anhydrase IX	94.49%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	93.60%	94.73%
CHEMBL205	P00918	Carbonic anhydrase II	91.50%	98.44%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.58%	91.11%
CHEMBL1907	P15144	Aminopeptidase N	85.05%	93.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.79%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.91%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	83.63%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.81%	92.08%
CHEMBL255	P29275	Adenosine A2b receptor	82.80%	98.59%
CHEMBL3242	O43570	Carbonic anhydrase XII	82.20%	97.37%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.33%	96.00%

Plants that contains it

• Angelica sinensis
• Prunus africana

Cross-Links

• PubChem: 14149637
• LOTUS: LTS0055526
• wikiData: Q105328808