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

• ChemBase ID: 774398
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCC1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCOCC1)NC1CNCC1
• InChI: InChI=1S/C17H25N3O4S/c21-17(20-15-4-7-18-12-15)14-2-1-3-16(10-14)25(22,23)19-11-13-5-8-24-9-6-13/h1-3,10,13,15,18-19H,4-9,11-12H2,(H,20,21)
• InChIKey: BIKZEHSYUBRWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.770251
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.347487
• LogD (pH = 7.4): -2.8599105
• Log P: -0.88003707
• Molar Refractivity: 95.6722 cm^3
• Polarizability: 37.657192 Å^3
• Polar Surface Area: 96.53 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: 0.26
• LOG S: -3.41
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5