N-{4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzenesulfonyl}acetamide

• ChemBase ID: 61212
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccc(cc1)S(=O)(=O)NC(=O)C)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)S(=O)(=O)NC(=O)C
• InChI: InChI=1S/C15H18N6O3S/c1-9-8-10(2)18-15(17-9)20-14(16)19-12-4-6-13(7-5-12)25(23,24)21-11(3)22/h4-8H,1-3H3,(H,21,22)(H3,16,17,18,19,20)
• InChIKey: OECJEOMPNBCNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzenesulfonyl}acetamide
• IUPAC Traditional name: N-{4-[1-(4,6-dimethylpyrimidin-2-yl)carbamimidamido]benzenesulfonyl}acetamide
• Synonyms: N-[(4-{[[(4,6-Dimethylpyrimidin-2-yl)amino](imino) methyl]amino}phenyl)sulfonyl]acetamide

Database IDs

• MDL Number: MFCD01796441
• PubChem SID: 162026953
• PubChem CID: 5762138

CALCULATED PROPERTIES

• Acid pKa: 4.039103
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.10865257
• LogD (pH = 7.4): -0.1916795
• Log P: 0.28759363
• Molar Refractivity: 106.0419 cm^3
• Polarizability: 35.613556 Å^3
• Polar Surface Area: 136.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false