methyl 3-[(benzylsulfamoyl)amino]-4-methylbenzoate

• ChemBase ID: 615939
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)ccc1C)NCc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H18N2O4S/c1-12-8-9-14(16(19)22-2)10-15(12)18-23(20,21)17-11-13-6-4-3-5-7-13/h3-10,17-18H,11H2,1-2H3
• InChIKey: CEDFSCUBKOIMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(benzylsulfamoyl)amino]-4-methylbenzoate
• IUPAC Traditional name: methyl 3-[(benzylsulfamoyl)amino]-4-methylbenzoate
• Synonyms: methyl 3-{[(benzylamino)sulfonyl]amino}-4-methylbenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.042492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3553672
• LogD (pH = 7.4): 2.354503
• Log P: 2.3553782
• Molar Refractivity: 88.0917 cm^3
• Polarizability: 34.789394 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -4.36
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5