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

• ChemBase ID: 476677
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](COC)C)ccc1)NCCn1nccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)NCCn1cccn1)C
• InChI: InChI=1S/C16H22N4O4S/c1-13(12-24-2)19-16(21)14-5-3-6-15(11-14)25(22,23)18-8-10-20-9-4-7-17-20/h3-7,9,11,13,18H,8,10,12H2,1-2H3,(H,19,21)/t13-/m0/s1
• InChIKey: KFBCKFKOJNRUDP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.878671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4763007
• LogD (pH = 7.4): 0.47517216
• Log P: 0.47644946
• Molar Refractivity: 105.5424 cm^3
• Polarizability: 36.649216 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: 0.63
• LOG S: -2.41
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8