(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Anisoles

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenol ethers

Calculated Property

kind Value Source
logP 0.96 ALOGPS
logS -3 ALOGPS
Water Solubility 3.15e-01 g/l ALOGPS
logP 0.76 ChemAxon
IUPAC Name (1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide ChemAxon
Traditional IUPAC Name (1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide ChemAxon
Molecular Weight 354.464 ChemAxon
Monoisotopic Weight 354.16132802 ChemAxon
SMILES [H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN ChemAxon
Molecular Formula C17H26N2O4S ChemAxon
InChI InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1 ChemAxon
InChIKey InChIKey=QTGNVZPFJQOWFL-XJKSGUPXSA-N ChemAxon
Polar Surface Area (PSA) 98.49 ChemAxon
Refractivity 93.1 ChemAxon
Polarizability 38.31 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 14.96 ChemAxon
pKa (strongest basic) 8.76 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cathepsin K : in Human