4-chloro-N-(4-methylcyclohexyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 235900
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)NC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H17ClN2O4S/c1-9-2-4-10(5-3-9)15-21(19,20)11-6-7-12(14)13(8-11)16(17)18/h6-10,15H,2-5H2,1H3
• InChIKey: RLVFIGILQFPNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-methylcyclohexyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD06334909
• PubChem SID: 164291810
• PubChem CID: 3949589

CALCULATED PROPERTIES

• Acid pKa: 9.18282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4331913
• LogD (pH = 7.4): 3.4269845
• Log P: 3.4332712
• Molar Refractivity: 80.8049 cm^3
• Polarizability: 31.65678 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 4.481

Product Information

• Purity: 95%