4-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide

• ChemBase ID: 377836
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H]2CCNC2)cc1)NCCn1cncc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCn1cncc1)N[C@@H]1CNCC1
• InChI: InChI=1S/C16H21N5O3S/c22-16(20-14-5-6-17-11-14)13-1-3-15(4-2-13)25(23,24)19-8-10-21-9-7-18-12-21/h1-4,7,9,12,14,17,19H,5-6,8,10-11H2,(H,20,22)/t14-/m0/s1
• InChIKey: FPTLIDNDDWQEKP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-imidazol-1-yl)ethyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 4-{[2-(imidazol-1-yl)ethyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide
• Synonyms: 4-({[2-(1H-imidazol-1-yl)ethyl]amino}sulfonyl)-N-[(3S)-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.77713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3940897
• LogD (pH = 7.4): -3.4433508
• Log P: -1.3927578
• Molar Refractivity: 94.3192 cm^3
• Polarizability: 36.74085 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.24
• LOG S: -2.96
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6