4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzene-1-sulfonamide

• ChemBase ID: 4171
• Molecular Formular: C20H14Cl2N4O3S
• Molecular Mass: 461.32116
• Monoisotopic Mass: 460.01636669
• SMILES: c1(cn2c(cc1)nc(c2)Nc1ccc(S(=O)(=O)N)cc1)C(=O)c1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1C(=O)c1ccc2n(c1)cc(n2)Nc1ccc(cc1)S(=O)(=O)N)Cl
• InChI: InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)
• InChIKey: UQAWGIKJINAKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzenesulfonamide
• Synonyms: PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE

Database IDs

• PubChem SID: 160967603; 46506780
• PubChem CID: 5330608

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.745753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.911025
• LogD (pH = 7.4): 4.0648413
• Log P: 4.0674057
• Molar Refractivity: 117.0791 cm^3
• Polarizability: 44.78408 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.57
• LOG S: -5.67
• Solubility (Water): 9.96e-04 g/l

DETAILS

DrugBank - DB04607

Drug information: experimental