methyl 2-chloro-4-({[2-(2-methylpropanesulfonyl)ethyl]carbamoyl}amino)benzoate

• ChemBase ID: 337040
• Molecular Formular: C15H21ClN2O5S
• Molecular Mass: 376.85564
• Monoisotopic Mass: 376.08597046
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(c(C(=O)OC)cc1)Cl)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NCCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C15H21ClN2O5S/c1-10(2)9-24(21,22)7-6-17-15(20)18-11-4-5-12(13(16)8-11)14(19)23-3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,20)
• InChIKey: QISPRVCDVBBIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-({[2-(2-methylpropanesulfonyl)ethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-({[2-(2-methylpropanesulfonyl)ethyl]carbamoyl}amino)benzoate
• Synonyms: methyl 2-chloro-4-[({[2-(isobutylsulfonyl)ethyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7847933
• LogD (pH = 7.4): 1.7847908
• Log P: 1.7847933
• Molar Refractivity: 93.0531 cm^3
• Polarizability: 36.17319 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -4.35
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 8