N-[(1-aminocyclohexyl)methyl]-4-methylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 243355
• Molecular Formular: C14H23ClN2O2S
• Molecular Mass: 318.86262
• Monoisotopic Mass: 318.11687667
• SMILES: S(=O)(=O)(NCC1(N)CCCCC1)c1ccc(cc1)C.Cl
• Canonical SMILES: NC1(CCCCC1)CNS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H22N2O2S.ClH/c1-12-5-7-13(8-6-12)19(17,18)16-11-14(15)9-3-2-4-10-14;/h5-8,16H,2-4,9-11,15H2,1H3;1H
• InChIKey: ZWYHRUYTQSIKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-aminocyclohexyl)methyl]-4-methylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide hydrochloride
• Synonyms: N-[(1-aminocyclohexyl)methyl]-4-methylbenzene-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22578655
• PubChem SID: 164299265
• PubChem CID: 71757234

CALCULATED PROPERTIES

• Acid pKa: 10.477403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7602012
• LogD (pH = 7.4): 0.038067378
• Log P: 1.9546579
• Molar Refractivity: 77.0074 cm^3
• Polarizability: 31.051157 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%