3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorobenzenesulfonyl)prop-2-enenitrile

• ChemBase ID: 82471
• Molecular Formular: C14H10Cl2N4O2S
• Molecular Mass: 369.2258
• Monoisotopic Mass: 367.99015194
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)/C(=C/Nc1nc(cc(n1)C)Cl)/C#N
• Canonical SMILES: N#C/C(=C\Nc1nc(C)cc(n1)Cl)/S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl2N4O2S/c1-9-6-13(16)20-14(19-9)18-8-12(7-17)23(21,22)11-4-2-10(15)3-5-11/h2-6,8H,1H3,(H,18,19,20)
• InChIKey: KXEWKDUPJLFPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorobenzenesulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorobenzenesulfonyl)prop-2-enenitrile
• Synonyms: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-[(4-chlorophenyl)sulphonyl]acrylonitrile

Database IDs

• MDL Number: MFCD00107831
• PubChem SID: 162069590
• PubChem CID: 2778614

CALCULATED PROPERTIES

• Acid pKa: 9.222507
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6552458
• LogD (pH = 7.4): 2.6499336
• Log P: 2.656107
• Molar Refractivity: 91.6303 cm^3
• Polarizability: 34.241383 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true