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

• ChemBase ID: 387512
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H25N3O4S/c21-17(19-12-15-4-2-8-18-15)13-3-1-5-16(11-13)25(22,23)20-14-6-9-24-10-7-14/h1,3,5,11,14-15,18,20H,2,4,6-10,12H2,(H,19,21)/t15-/m0/s1
• InChIKey: KDCCWLWRDWATBB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.792277
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2933207
• LogD (pH = 7.4): -2.875433
• Log P: -0.9049885
• Molar Refractivity: 95.4988 cm^3
• Polarizability: 37.657196 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: 0.22
• LOG S: -3.38
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5