3-{[3-(azepan-1-yl)-2-hydroxypropyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase ID: 557720
• Molecular Formular: C19H31N3O4S
• Molecular Mass: 397.53214
• Monoisotopic Mass: 397.20352749
• SMILES: S(=O)(=O)(NCC(CN1CCCCCC1)O)c1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)CNS(=O)(=O)c1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H31N3O4S/c1-15(2)21-19(24)16-8-7-9-18(12-16)27(25,26)20-13-17(23)14-22-10-5-3-4-6-11-22/h7-9,12,15,17,20,23H,3-6,10-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: BCQJHBHZLVLBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(azepan-1-yl)-2-hydroxypropyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-{[3-(azepan-1-yl)-2-hydroxypropyl]sulfamoyl}-N-isopropylbenzamide
• Synonyms: 3-{[(3-azepan-1-yl-2-hydroxypropyl)amino]sulfonyl}-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4465984
• LogD (pH = 7.4): 0.31851977
• Log P: 1.1949393
• Molar Refractivity: 106.9797 cm^3
• Polarizability: 41.97393 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.95
• LOG S: -4.62
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7