methyl 3-(2-chlorobenzenesulfonamido)-5-[(cyclohexylformamido)methyl]benzoate

• ChemBase ID: 483188
• Molecular Formular: C22H25ClN2O5S
• Molecular Mass: 464.9623
• Monoisotopic Mass: 464.11727059
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(c1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H25ClN2O5S/c1-30-22(27)17-11-15(14-24-21(26)16-7-3-2-4-8-16)12-18(13-17)25-31(28,29)20-10-6-5-9-19(20)23/h5-6,9-13,16,25H,2-4,7-8,14H2,1H3,(H,24,26)
• InChIKey: LWFZQAPACFENRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzenesulfonamido)-5-[(cyclohexylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzenesulfonamido)-5-[(cyclohexylformamido)methyl]benzoate
• Synonyms: methyl 3-{[(2-chlorophenyl)sulfonyl]amino}-5-{[(cyclohexylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0376167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1155686
• LogD (pH = 7.4): 3.708875
• Log P: 4.12655
• Molar Refractivity: 118.8397 cm^3
• Polarizability: 46.77301 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.24
• LOG S: -4.88
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6