methyl 3-(4-fluorobenzenesulfonamido)-5-{[(1-methylazepan-2-yl)formamido]methyl}benzoate

• ChemBase ID: 818587
• Molecular Formular: C23H28FN3O5S
• Molecular Mass: 477.5489232
• Monoisotopic Mass: 477.17337023
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1N(C)CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCCN2C)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O5S/c1-27-11-5-3-4-6-21(27)22(28)25-15-16-12-17(23(29)32-2)14-19(13-16)26-33(30,31)20-9-7-18(24)8-10-20/h7-10,12-14,21,26H,3-6,11,15H2,1-2H3,(H,25,28)
• InChIKey: WNKROGJFLACOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluorobenzenesulfonamido)-5-{[(1-methylazepan-2-yl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(4-fluorobenzenesulfonamido)-5-{[(1-methylazepan-2-yl)formamido]methyl}benzoate
• Synonyms: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-({[(1-methyl-2-azepanyl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.641155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4090224
• LogD (pH = 7.4): 2.06319
• Log P: 2.2799616
• Molar Refractivity: 122.9664 cm^3
• Polarizability: 47.915737 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.87
• LOG S: -3.67
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6