4-[(2-oxoazepan-3-yl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 849041
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(NC1C(=O)NCCCC1)c1ccc(C(=O)NCC=C)cc1
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)S(=O)(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C16H21N3O4S/c1-2-10-17-15(20)12-6-8-13(9-7-12)24(22,23)19-14-5-3-4-11-18-16(14)21/h2,6-9,14,19H,1,3-5,10-11H2,(H,17,20)(H,18,21)
• InChIKey: RZXQBUJSQJDZNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxoazepan-3-yl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 4-[(2-oxoazepan-3-yl)sulfamoyl]-N-(prop-2-en-1-yl)benzamide
• Synonyms: N-allyl-4-{[(2-oxo-3-azepanyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.858842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5655411
• LogD (pH = 7.4): 0.5642229
• Log P: 0.565558
• Molar Refractivity: 90.9412 cm^3
• Polarizability: 35.307392 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.08
• LOG S: -3.0
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5