(2S)-N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-acetamido-4-methylpentanamide

• ChemBase ID: 393902
• Molecular Formular: C16H24ClN3O4S
• Molecular Mass: 389.89746
• Monoisotopic Mass: 389.11760494
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)[C@@H](NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl)NC(=O)C)C
• InChI: InChI=1S/C16H24ClN3O4S/c1-11(2)10-15(20-12(3)21)16(22)18-8-9-19-25(23,24)14-6-4-13(17)5-7-14/h4-7,11,15,19H,8-10H2,1-3H3,(H,18,22)(H,20,21)/t15-/m0/s1
• InChIKey: GONAWCUTWRJSSS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-acetamido-4-methylpentanamide
• IUPAC Traditional name: (2S)-N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-acetamido-4-methylpentanamide
• Synonyms: (2S)-2-(acetylamino)-N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.626987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1464225
• LogD (pH = 7.4): 1.1441773
• Log P: 1.1464512
• Molar Refractivity: 96.282 cm^3
• Polarizability: 38.40709 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -4.2
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 8