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

• ChemBase ID: 696714
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](COC)C)ccc1)NCCn1cncc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)NCCn1cncc1)C
• InChI: InChI=1S/C16H22N4O4S/c1-13(11-24-2)19-16(21)14-4-3-5-15(10-14)25(22,23)18-7-9-20-8-6-17-12-20/h3-6,8,10,12-13,18H,7,9,11H2,1-2H3,(H,19,21)/t13-/m0/s1
• InChIKey: MYUVGUUFYUQPRU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37791544
• LogD (pH = 7.4): 0.08516573
• Log P: 0.15379544
• Molar Refractivity: 94.4905 cm^3
• Polarizability: 36.654835 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.4
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8