2-[1-(4-methoxybenzenesulfonamidomethyl)cyclohexyl]acetic acid

• ChemBase ID: 59939
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(NCC1(CC(=O)O)CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C16H23NO5S/c1-22-13-5-7-14(8-6-13)23(20,21)17-12-16(11-15(18)19)9-3-2-4-10-16/h5-8,17H,2-4,9-12H2,1H3,(H,18,19)
• InChIKey: LKPGVKUBDYVBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methoxybenzenesulfonamidomethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(4-methoxybenzenesulfonamidomethyl)cyclohexyl]acetic acid
• Synonyms: [1-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)-cyclohexyl]acetic acid; 2-(1-((4-methoxyphenylsulfonamido)methyl)cyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD09749790
• PubChem SID: 162064702
• PubChem CID: 16394975

CALCULATED PROPERTIES

• Acid pKa: 3.7347307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49663705
• LogD (pH = 7.4): -1.0295945
• Log P: 2.2618923
• Molar Refractivity: 85.9853 cm^3
• Polarizability: 34.535347 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false