N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 673811
• Molecular Formular: C16H22ClN3O4S
• Molecular Mass: 387.88158
• Monoisotopic Mass: 387.10195488
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)CN1C(=O)CCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1=O)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3O4S/c17-13-5-7-14(8-6-13)25(23,24)19-10-9-18-15(21)12-20-11-3-1-2-4-16(20)22/h5-8,19H,1-4,9-12H2,(H,18,21)
• InChIKey: BRISLSFREQZTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-2-(2-oxoazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6633645
• LogD (pH = 7.4): 0.6611258
• Log P: 0.66339326
• Molar Refractivity: 95.1085 cm^3
• Polarizability: 37.69607 Å^3
• Polar Surface Area: 95.58 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: 2.6
• LOG S: -4.25
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6