N-(oxan-4-ylmethyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase ID: 530337
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(NC1C(=O)NCC1)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: O=C1NCCC1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H23N3O5S/c21-16(19-11-12-5-8-25-9-6-12)13-2-1-3-14(10-13)26(23,24)20-15-4-7-18-17(15)22/h1-3,10,12,15,20H,4-9,11H2,(H,18,22)(H,19,21)
• InChIKey: CUWZIKDLCPZEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(oxan-4-ylmethyl)-3-[(2-oxopyrrolidin-3-yl)sulfamoyl]benzamide
• Synonyms: 3-{[(2-oxopyrrolidin-3-yl)amino]sulfonyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.844882
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7058539
• LogD (pH = 7.4): -0.70721495
• Log P: -0.7058363
• Molar Refractivity: 95.8264 cm^3
• Polarizability: 37.40622 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.65
• LOG S: -1.88
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5