4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 35982
• Molecular Formular: C12H15N3O2S2
• Molecular Mass: 297.3964
• Monoisotopic Mass: 297.06056874
• SMILES: C1(=NC(C=CN1c1ccc(S(=O)(=O)N)cc1)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O2S2/c1-12(2)7-8-15(11(18)14-12)9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,18)(H2,13,16,17)
• InChIKey: NXYYPGOKFSJFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzenesulfonamide
• Synonyms: 4-(2-Mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzenesulfonamide

Database IDs

• MDL Number: MFCD12027443
• PubChem SID: 160999289
• PubChem CID: 25220167

CALCULATED PROPERTIES

• Acid pKa: 6.502574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9954143
• LogD (pH = 7.4): 1.295471
• Log P: 2.0374358
• Molar Refractivity: 79.4719 cm^3
• Polarizability: 30.639103 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false