N-[(3S)-pyrrolidin-3-yl]-4-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase ID: 462816
• Molecular Formular: C13H16F3N3O3S
• Molecular Mass: 351.3446496
• Monoisotopic Mass: 351.08644705
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCC(F)(F)F)N[C@H]1CCNC1
• InChI: InChI=1S/C13H16F3N3O3S/c14-13(15,16)8-18-23(21,22)11-3-1-9(2-4-11)12(20)19-10-5-6-17-7-10/h1-4,10,17-18H,5-8H2,(H,19,20)/t10-/m0/s1
• InChIKey: CRQBITHHOOFXOI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-pyrrolidin-3-yl]-4-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(3S)-pyrrolidin-3-yl]-4-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• Synonyms: N-[(3S)-3-pyrrolidinyl]-4-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.363738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.741485
• LogD (pH = 7.4): -1.6109945
• Log P: -0.710002
• Molar Refractivity: 77.8288 cm^3
• Polarizability: 29.788431 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.18
• LOG S: -2.77
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4