4-(4-acetamidobenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 35002
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(NCC1CCC(C(=O)O)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C16H22N2O5S/c1-11(19)18-14-6-8-15(9-7-14)24(22,23)17-10-12-2-4-13(5-3-12)16(20)21/h6-9,12-13,17H,2-5,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NCCWJIKLDMTYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamidobenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(4-acetamidobenzenesulfonamidomethyl)cyclohexane-1-carboxylic acid
• Synonyms: 4-[({[4-(Acetylamino)phenyl]sulfonyl}amino)methyl] cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD02164983
• PubChem SID: 160998309
• PubChem CID: 2789450

CALCULATED PROPERTIES

• Acid pKa: 3.5507355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5651646
• LogD (pH = 7.4): -1.9824914
• Log P: 1.3776908
• Molar Refractivity: 89.9605 cm^3
• Polarizability: 35.086033 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false