N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide

• ChemBase ID: 4905
• Molecular Formular: C18H16ClN5O4S
• Molecular Mass: 433.86874
• Monoisotopic Mass: 433.0611527
• SMILES: N(c1nccc(Nc2c3OCOc3ccc2Cl)n1)c1cccc(NS(=O)(=O)C)c1
• Canonical SMILES: Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)NS(=O)(=O)C)OCO2
• InChI: InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
• InChIKey: KQGTYXRWSIBDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)phenyl]methanesulfonamide
• Synonyms: N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL]AMINO]PHENYL]METHANESULFONAMIDE

Database IDs

• PubChem SID: 160968337; 99443725
• PubChem CID: 25011730

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9040165
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.6813872
• LogD (pH = 7.4): 2.8002565
• Log P: 2.803248
• Molar Refractivity: 107.2091 cm^3
• Polarizability: 41.59681 Å^3
• Polar Surface Area: 114.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.75
• LOG S: -4.03
• Solubility (Water): 4.02e-02 g/l

DETAILS

DrugBank - DB07254

Drug information: experimental