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

• ChemBase ID: 59936
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(NCC1(CC(=O)O)CCCCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CC1(CCCCC1)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H23NO4S/c1-13-5-7-14(8-6-13)22(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: CNTJKVYUZPNHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methylbenzenesulfonamidomethyl)cyclohexyl]acetic acid
• IUPAC Traditional name: [1-(4-methylbenzenesulfonamidomethyl)cyclohexyl]acetic acid
• Synonyms: [1-({[(4-Methylphenyl)sulfonyl]amino}methyl)-cyclohexyl]acetic acid

Database IDs

• MDL Number: MFCD10007615
• PubChem SID: 162064699
• PubChem CID: 5248230

CALCULATED PROPERTIES

• Acid pKa: 3.897139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3245274
• LogD (pH = 7.4): -0.2824643
• Log P: 2.932985
• Molar Refractivity: 84.5633 cm^3
• Polarizability: 33.75211 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false