N-[(2S)-1-methoxypropan-2-yl]-3-[methyl(pyrazin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 857910
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nccnc1)C)c1cc(C(=O)N[C@H](COC)C)ccc1
• Canonical SMILES: COC[C@@H](NC(=O)c1cccc(c1)S(=O)(=O)N(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H22N4O4S/c1-13(12-25-3)20-17(22)14-5-4-6-16(9-14)26(23,24)21(2)11-15-10-18-7-8-19-15/h4-10,13H,11-12H2,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: PCYPDJBCTGVUJQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085029
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15885817
• LogD (pH = 7.4): -0.15885536
• Log P: -0.15885526
• Molar Refractivity: 97.2233 cm^3
• Polarizability: 38.03651 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.38
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 7