O-TOLUENE ETHYL SULFONAMIDE

From www.fda.gov

2D Structure
CID	14110
IUPAC Name	N-ethyl-2-methylbenzenesulfonamide
InChI	InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3
InChI Key	NATWUQFQFMZVMT-UHFFFAOYSA-N
Canonical SMILES	CCNS(=O)(=O)C1=CC=CC=C1C
Molecular Formula	C9H13NO2S
Wikipedia	N-ethyl-O-toluenesulfonamide

From Pubchem

Property Name	Property Value
Molecular Weight	199.268
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	243.0
CACTVS Substructure Key Fingerprint	A A A D c c B y M A B A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H A Q Q Q A A A D A D B W A Q y A Y B A A A K A A i B C A H B C A B A g A A A I i J g A A I g I I C K A E R C A I A A g k A A I i A c A g A A O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = =
Topological Polar Surface Area	54.6
Monoisotopic Mass	199.067
Exact Mass	199.067
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9662
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5653
P-glycoprotein Substrate	Non-substrate	0.8752
P-glycoprotein Inhibitor	Non-inhibitor	0.8915
P-glycoprotein Inhibitor	Non-inhibitor	0.8380
Renal Organic Cation Transporter	Non-inhibitor	0.8732
Distribution
Subcellular localization	Lysosome	0.4977
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7415
CYP450 2D6 Substrate	Non-substrate	0.8277
CYP450 3A4 Substrate	Non-substrate	0.6860
CYP450 1A2 Inhibitor	Inhibitor	0.6529
CYP450 2C9 Inhibitor	Non-inhibitor	0.8482
CYP450 2D6 Inhibitor	Non-inhibitor	0.9235
CYP450 2C19 Inhibitor	Non-inhibitor	0.6055
CYP450 3A4 Inhibitor	Non-inhibitor	0.9557
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8467
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8969
AMES Toxicity	Non AMES toxic	0.6057
Carcinogens	Non-carcinogens	0.6791
Fish Toxicity	High FHMT	0.5742
Tetrahymena Pyriformis Toxicity	High TPT	0.6121
Honey Bee Toxicity	High HBT	0.5392
Biodegradation	Not ready biodegradable	0.9448
Acute Oral Toxicity	III	0.7581
Carcinogenicity (Three-class)	Non-required	0.5355

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6915	LogS
Caco-2 Permeability	0.9345	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8993	LD50, mol/kg
Fish Toxicity	2.2434	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2168	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonamides
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonamides
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organic oxides Toluenes Aminosulfonyl compounds Benzenesulfonyl compounds Organosulfonamides Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonamide - Benzenesulfonyl group - Toluene - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.