4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 787023
• Molecular Formular: C13H16FN5O2S
• Molecular Mass: 325.3618432
• Monoisotopic Mass: 325.100874
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(c(cn2)F)N(C)C)cc1)N
• Canonical SMILES: CN(c1nc(NCc2ccc(cc2)S(=O)(=O)N)ncc1F)C
• InChI: InChI=1S/C13H16FN5O2S/c1-19(2)12-11(14)8-17-13(18-12)16-7-9-3-5-10(6-4-9)22(15,20)21/h3-6,8H,7H2,1-2H3,(H2,15,20,21)(H,16,17,18)
• InChIKey: NPVNGNHYJMWZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzenesulfonamide
• Synonyms: 4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2172575
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1974914
• LogD (pH = 7.4): 1.3735819
• Log P: 1.3770068
• Molar Refractivity: 84.5911 cm^3
• Polarizability: 30.981195 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.08
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5