2-chloro-5-(1H-1,2,3,4-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide

• ChemBase ID: 126009
• Molecular Formular: C12H11ClN6O2S2
• Molecular Mass: 370.83774
• Monoisotopic Mass: 370.0073433
• SMILES: O=S(=O)(N)c1c(Cl)cc(c(c2nnn[nH]2)c1)NCc1sccc1
• Canonical SMILES: Clc1cc(NCc2cccs2)c(cc1S(=O)(=O)N)c1nnn[nH]1
• InChI: InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
• InChIKey: HMEDEBAJARCKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-1,2,3,4-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: diart
• Synonyms: Azosemide

Database IDs

• CAS Number: 27589-33-9
• PubChem SID: 162220352
• PubChem CID: 2273
• CHEBI ID: 31248
• CHEMBL: 1097235
• Chemspider ID: 2186
• KEGG ID: D01323
• Unique Ingredient Identifier: MR40VT1L8Z
• Wikipedia Title: Azosemide

CALCULATED PROPERTIES

• Acid pKa: 4.1996408
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.42507234
• LogD (pH = 7.4): -0.029082522
• Log P: 1.574014
• Molar Refractivity: 102.0792 cm^3
• Polarizability: 34.22842 Å^3
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true