N-[(2S)-1-hydroxypropan-2-yl]-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 698476
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H](CO)C)cc1)NCCn1cccc1
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(cc1)S(=O)(=O)NCCn1cccc1)C
• InChI: InChI=1S/C16H21N3O4S/c1-13(12-20)18-16(21)14-4-6-15(7-5-14)24(22,23)17-8-11-19-9-2-3-10-19/h2-7,9-10,13,17,20H,8,11-12H2,1H3,(H,18,21)/t13-/m0/s1
• InChIKey: MGSXDQXQTBJTHR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxypropan-2-yl]-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(2S)-1-hydroxypropan-2-yl]-4-{[2-(pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-[(1S)-2-hydroxy-1-methylethyl]-4-({[2-(1H-pyrrol-1-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7090074
• LogD (pH = 7.4): 0.70778745
• Log P: 0.70902306
• Molar Refractivity: 91.5433 cm^3
• Polarizability: 35.611423 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.68
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7