3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide

• ChemBase ID: 4903
• Molecular Formular: C17H14ClN5O4S
• Molecular Mass: 419.84216
• Monoisotopic Mass: 419.04550263
• SMILES: c1(nccc(Nc2c3OCOc3ccc2Cl)n1)Nc1cccc(S(=O)(=O)N)c1
• Canonical SMILES: Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)N)OCO2
• InChI: InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
• InChIKey: TZHCXOMEOHEZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
• IUPAC Traditional name: 3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide
• Synonyms: 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide

Database IDs

• PubChem SID: 160968335; 99443723
• PubChem CID: 25011728

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.234325
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.9148688
• LogD (pH = 7.4): 3.0337987
• Log P: 3.0361395
• Molar Refractivity: 102.6838 cm^3
• Polarizability: 39.739708 Å^3
• Polar Surface Area: 128.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -4.2
• Solubility (Water): 2.67e-02 g/l

DETAILS

DrugBank - DB07252

Drug information: experimental