N-[(2S)-2-hydroxypropyl]-4-{[2-(2-oxopyrrolidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 506346
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC[C@@H](O)C)cc1)NCCN1C(=O)CCC1
• Canonical SMILES: C[C@@H](CNC(=O)c1ccc(cc1)S(=O)(=O)NCCN1CCCC1=O)O
• InChI: InChI=1S/C16H23N3O5S/c1-12(20)11-17-16(22)13-4-6-14(7-5-13)25(23,24)18-8-10-19-9-2-3-15(19)21/h4-7,12,18,20H,2-3,8-11H2,1H3,(H,17,22)/t12-/m0/s1
• InChIKey: ZEMUQRJZKJYWPP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-2-hydroxypropyl]-4-{[2-(2-oxopyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(2S)-2-hydroxypropyl]-4-{[2-(2-oxopyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-[(2S)-2-hydroxypropyl]-4-({[2-(2-oxo-1-pyrrolidinyl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.894391
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9237318
• LogD (pH = 7.4): -0.92494655
• Log P: -0.9237161
• Molar Refractivity: 92.9844 cm^3
• Polarizability: 36.221672 Å^3
• Polar Surface Area: 115.81 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: -0.38
• LOG S: -2.88
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7