ethyl 2-chloro-5-({[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}amino)benzoate

• ChemBase ID: 692197
• Molecular Formular: C14H20ClN3O5S
• Molecular Mass: 377.8437
• Monoisotopic Mass: 377.08121944
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(C(=O)OCC)c(cc1)Cl)C)C
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H20ClN3O5S/c1-4-23-13(19)11-9-10(5-6-12(11)15)17-14(20)16-7-8-18(2)24(3,21)22/h5-6,9H,4,7-8H2,1-3H3,(H2,16,17,20)
• InChIKey: JWYZJAAOMNDXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-({[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-({[2-(N-methylmethanesulfonamido)ethyl]carbamoyl}amino)benzoate
• Synonyms: ethyl 2-chloro-5-{[({2-[methyl(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.805994
• LogD (pH = 7.4): 0.8059933
• Log P: 0.805994
• Molar Refractivity: 91.9644 cm^3
• Polarizability: 35.509468 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: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -4.12
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7