4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

• ChemBase ID: 4500
• Molecular Formular: C21H15N5O3S2
• Molecular Mass: 449.5055
• Monoisotopic Mass: 449.06163137
• SMILES: O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(cc1)S(=O)(=O)Nc1ncccc1
• Canonical SMILES: O=C1N=c2c(=C1CNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2
• InChI: InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
• InChIKey: MBXKBJLIESPLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({7-oxo-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzenesulfonamide
• Synonyms: 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160967932; 99443315
• PubChem CID: 1712

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2278934
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7857125
• LogD (pH = 7.4): 1.0819858
• Log P: 1.8520547
• Molar Refractivity: 119.4042 cm^3
• Polarizability: 44.748875 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.82
• LOG S: -4.15
• Solubility (Water): 3.16e-02 g/l

DETAILS

DrugBank - DB06844

Drug information: experimental