3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide

• ChemBase ID: 635105
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(NCCNC(=O)Nc1cc(C(=O)NCC(C)C)ccc1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)NCCNS(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O4S/c1-11(2)10-17-14(20)12-5-4-6-13(9-12)19-15(21)16-7-8-18-24(3,22)23/h4-6,9,11,18H,7-8,10H2,1-3H3,(H,17,20)(H2,16,19,21)
• InChIKey: GUINYWPEUZXLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-{[(2-methanesulfonamidoethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide
• Synonyms: N-isobutyl-3-{[({2-[(methylsulfonyl)amino]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5081625
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.06339276
• LogD (pH = 7.4): -0.06342218
• Log P: -0.06339214
• Molar Refractivity: 93.2083 cm^3
• Polarizability: 35.619347 Å^3
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.65
• LOG S: -2.35
• Polar Surface Area: 116.4 Å^2
• Rotatable Bonds: 7