4-[(6-aminopyrimidin-4-yl)amino]benzene-1-sulfonamide

• ChemBase ID: 2997
• Molecular Formular: C10H11N5O2S
• Molecular Mass: 265.29164
• Monoisotopic Mass: 265.06334562
• SMILES: Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
• InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-aminopyrimidin-4-yl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide
• Synonyms: 4-[(6-Amino-4-Pyrimidinyl)Amino]Benzenesulfonamide

Database IDs

• PubChem SID: 160966444; 46504483
• PubChem CID: 2608

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751263
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.44159594
• LogD (pH = 7.4): 0.41670159
• Log P: 0.45568112
• Molar Refractivity: 68.6938 cm^3
• Polarizability: 25.740494 Å^3
• Polar Surface Area: 123.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.31
• LOG S: -2.78
• Solubility (Water): 4.39e-01 g/l

DETAILS

DrugBank - DB03307

Drug information: experimental