4-chloro-N-(2-methanesulfonamidoethyl)-2-propanamidobenzamide

• ChemBase ID: 453068
• Molecular Formular: C13H18ClN3O4S
• Molecular Mass: 347.81772
• Monoisotopic Mass: 347.07065475
• SMILES: S(=O)(=O)(NCCNC(=O)c1c(NC(=O)CC)cc(cc1)Cl)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C13H18ClN3O4S/c1-3-12(18)17-11-8-9(14)4-5-10(11)13(19)15-6-7-16-22(2,20)21/h4-5,8,16H,3,6-7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: IPMZUKNNKGCRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-methanesulfonamidoethyl)-2-propanamidobenzamide
• IUPAC Traditional name: 4-chloro-N-(2-methanesulfonamidoethyl)-2-propanamidobenzamide
• Synonyms: 4-chloro-N-{2-[(methylsulfonyl)amino]ethyl}-2-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.75675416
• LogD (pH = 7.4): 0.7567223
• Log P: 0.7567547
• Molar Refractivity: 85.3224 cm^3
• Polarizability: 32.75046 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.43
• LOG S: -2.95
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6