N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1H,2H-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide

• ChemBase ID: 4715
• Molecular Formular: C20H23N5O6S2
• Molecular Mass: 493.55652
• Monoisotopic Mass: 493.10897548
• SMILES: c1c2c(c(C3=Nc4c(cc(NS(=O)(=O)C)cc4)S(=O)(=O)N3)c(=O)n(n2cc1)CCC(C)C)O
• Canonical SMILES: CC(CCn1c(=O)c(C2=Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)c(c2n1ccc2)O)C
• InChI: InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
• InChIKey: FTVCONULIKITPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1H,2H-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide
• IUPAC Traditional name: N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxopyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide
• Synonyms: N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

Database IDs

• PubChem SID: 99443533; 160968147
• PubChem CID: 46937047

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.817767
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.12531401
• LogD (pH = 7.4): -0.9563372
• Log P: -0.10564923
• Molar Refractivity: 125.1235 cm^3
• Polarizability: 47.668198 Å^3
• Polar Surface Area: 150.17 Å^2

ALOGPS 2.1

• Solubility (Water): 3.33e-01 g/l
• Log P: 1.72
• LOG S: -3.17

DETAILS

DrugBank - DB07062

Drug information: experimental