N-CYCLOHEXYL-P-TOLUENESULFONAMIDE

Mainterm	N-CYCLOHEXYL-P-TOLUENESULFONAMIDE
CAS Reg.No.(or other ID)	80-30-8
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	6633
IUPAC Name	N-cyclohexyl-4-methylbenzenesulfonamide
InChI	InChI=1S/C13H19NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3
InChI Key	DKYVVNLWACXMDW-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)NC2CCCCC2
Molecular Formula	C13H19NO2S
Wikipedia	N-cyclohexyl-4-methyl-benzenesulfonamide

From Pubchem

Property Name	Property Value
Molecular Weight	253.36
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	320.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 Y A A A A A A A A A A B A A A A H A Q Q Q A A A D C j 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 k R C A I A A g k A A I i A c Q g A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	54.6
Monoisotopic Mass	253.114
Exact Mass	253.114
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9806
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5527
P-glycoprotein Substrate	Non-substrate	0.8030
P-glycoprotein Inhibitor	Non-inhibitor	0.8877
P-glycoprotein Inhibitor	Non-inhibitor	0.9053
Renal Organic Cation Transporter	Non-inhibitor	0.7957
Distribution
Subcellular localization	Lysosome	0.5129
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5647
CYP450 2D6 Substrate	Non-substrate	0.8173
CYP450 3A4 Substrate	Non-substrate	0.6123
CYP450 1A2 Inhibitor	Inhibitor	0.8597
CYP450 2C9 Inhibitor	Inhibitor	0.6266
CYP450 2D6 Inhibitor	Non-inhibitor	0.9170
CYP450 2C19 Inhibitor	Inhibitor	0.7739
CYP450 3A4 Inhibitor	Non-inhibitor	0.6930
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7779
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6566
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7946
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8797
Fish Toxicity	High FHMT	0.9618
Tetrahymena Pyriformis Toxicity	High TPT	0.8457
Honey Bee Toxicity	Low HBT	0.5846
Biodegradation	Not ready biodegradable	0.8919
Acute Oral Toxicity	III	0.7117
Carcinogenicity (Three-class)	Non-required	0.5456

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5380	LogS
Caco-2 Permeability	1.0126	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2261	LD50, mol/kg
Fish Toxicity	1.8012	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3659	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Tosyl compounds
Direct Parent	P-toluenesulfonamides
Alternative Parents	Organopnictogen compounds Benzenesulfonamides Hydrocarbon derivatives Organic oxides Aminosulfonyl compounds Benzenesulfonyl compounds Organosulfonamides Organonitrogen compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.