N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[(2R)-2-hydroxypropyl]sulfamoyl}benzamide

• ChemBase ID: 567217
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(NC[C@H](O)C)c1ccc(C(=O)NCc2n(ccn2)CC)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1ccc(cc1)S(=O)(=O)NC[C@H](O)C
• InChI: InChI=1S/C16H22N4O4S/c1-3-20-9-8-17-15(20)11-18-16(22)13-4-6-14(7-5-13)25(23,24)19-10-12(2)21/h4-9,12,19,21H,3,10-11H2,1-2H3,(H,18,22)/t12-/m1/s1
• InChIKey: RZJWTXFPHIGUIH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[(2R)-2-hydroxypropyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-4-{[(2R)-2-hydroxypropyl]sulfamoyl}benzamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-({[(2R)-2-hydroxypropyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.888813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.67403895
• LogD (pH = 7.4): -0.1547235
• Log P: -0.13660441
• Molar Refractivity: 94.3385 cm^3
• Polarizability: 36.507015 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.11
• LOG S: -3.28
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7