4-[(benzylsulfamoyl)(methyl)amino]butanoic acid

• ChemBase ID: 556461
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C12H18N2O4S/c1-14(9-5-8-12(15)16)19(17,18)13-10-11-6-3-2-4-7-11/h2-4,6-7,13H,5,8-10H2,1H3,(H,15,16)
• InChIKey: JDUJFDKNMSJHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzylsulfamoyl)(methyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(benzylsulfamoyl)(methyl)amino]butanoic acid
• Synonyms: 4-[[(benzylamino)sulfonyl](methyl)amino]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.855172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2411834
• LogD (pH = 7.4): -2.828437
• Log P: 0.40785465
• Molar Refractivity: 71.6833 cm^3
• Polarizability: 28.776468 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.43
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6