N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C20H24FN5O6S2 — CID 70836019

About N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 70836019) has the molecular formula C20H24FN5O6S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 70836019
• Molecular Formula: C20H24FN5O6S2
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)c2n1CC(F)C=2
• InChI: InChI=1S/C20H24FN5O6S2/c1-11(2)6-7-25-20(28)17(18(27)15-8-12(21)10-26(15)25)19-22-14-5-4-13(23-33(3,29)30)9-16(14)34(31,32)24-19/h4-5,8-9,11-12,22-24H,6-7,10H2,1-3H3
• InChIKey: OWPRTTQRJNMOGW-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 148.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 70836019) is N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC(C)CCn1c(=O)c(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(=O)c2n1CC(F)C=2.

What is the InChIKey of N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is OWPRTTQRJNMOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O6S2/c1-11(2)6-7-25-20(28)17(18(27)15-8-12(21)10-26(15)25)19-22-14-5-4-13(23-33(3,29)30)9-16(14)34(31,32)24-19/h4-5,8-9,11-12,22-24H,6-7,10H2,1-3H3.

What are the key properties of N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 513.57 g/mol, XLogP of -0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-fluoro-1-(3-methylbutyl)-2,4-dioxo-6,7-dihydropyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 70836019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).