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

• ChemBase ID: 522651
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(NC1CCOCC1)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCOCC1)N[C@@H]1CNCC1
• InChI: InChI=1S/C16H23N3O4S/c20-16(18-14-5-8-17-11-14)12-1-3-15(4-2-12)24(21,22)19-13-6-9-23-10-7-13/h1-4,13-14,17,19H,5-11H2,(H,18,20)/t14-/m0/s1
• InChIKey: MUNTUIMAADRBKT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.772291
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8081028
• LogD (pH = 7.4): -3.3208966
• Log P: -1.3398604
• Molar Refractivity: 90.8542 cm^3
• Polarizability: 35.825455 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.04
• LOG S: -3.12
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 4