N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide

• ChemBase ID: 4976
• Molecular Formular: C17H19N5O4S
• Molecular Mass: 389.42886
• Monoisotopic Mass: 389.11577511
• SMILES: c1(nc(nc(c1)CNS(=O)(=O)c1cccc(N/C=C/2\CCOC2=O)c1)N)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2cccc(c2)N/C=C/2\CCOC2=O)nc(n1)N
• InChI: InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
• InChIKey: VCOKUBHAJVTVNG-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzenesulfonamide
• Synonyms: N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99443796; 160968408
• PubChem CID: 17755582

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694921
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.35745534
• LogD (pH = 7.4): 0.36931986
• Log P: 0.37145343
• Molar Refractivity: 101.7014 cm^3
• Polarizability: 38.373116 Å^3
• Polar Surface Area: 136.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.55
• LOG S: -3.41
• Solubility (Water): 1.50e-01 g/l

DETAILS

DrugBank - DB07325

Drug information: experimental