4-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}benzene-1-sulfonamide

• ChemBase ID: 746221
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1c(S(=O)(=O)C)cnc(n1)C)N
• Canonical SMILES: Cc1ncc(c(n1)NCCc1ccc(cc1)S(=O)(=O)N)S(=O)(=O)C
• InChI: InChI=1S/C14H18N4O4S2/c1-10-17-9-13(23(2,19)20)14(18-10)16-8-7-11-3-5-12(6-4-11)24(15,21)22/h3-6,9H,7-8H2,1-2H3,(H2,15,21,22)(H,16,17,18)
• InChIKey: AHFNSOCLMMPORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}benzenesulfonamide
• Synonyms: 4-(2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}ethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402587
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.26454628
• LogD (pH = 7.4): 0.26446006
• Log P: 0.26485825
• Molar Refractivity: 93.3831 cm^3
• Polarizability: 36.002777 Å^3
• Polar Surface Area: 132.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -2.81
• Polar Surface Area: 132.11 Å^2
• Rotatable Bonds: 6