1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione

C21H24N6O6S2 — CID 11756432

About 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione

1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione (PubChem CID 11756432) has the molecular formula C21H24N6O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione
• PubChem CID: 11756432
• Molecular Formula: C21H24N6O6S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.12
• IUPAC Name: 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione
• SMILES: CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3cccnc3N(CCC(C)C)C1=O)N2
• InChI: InChI=1S/C21H24N6O6S2/c1-12(2)8-10-27-20-14(5-4-9-23-20)18(28)17(21(27)29)19-24-15-7-6-13(25-35(32,33)22-3)11-16(15)34(30,31)26-19/h4-7,9,11-12,17,22,25H,8,10H2,1-3H3,(H,24,26)
• InChIKey: RCPWWXZBXDBLJD-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 167.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione?

The IUPAC name of 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione (CID 11756432) is 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione.

What is the SMILES notation for 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione?

The canonical SMILES for 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione is CNS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3cccnc3N(CCC(C)C)C1=O)N2.

What is the InChIKey of 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione?

The InChIKey is RCPWWXZBXDBLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S2/c1-12(2)8-10-27-20-14(5-4-9-23-20)18(28)17(21(27)29)19-24-15-7-6-13(25-35(32,33)22-3)11-16(15)34(30,31)26-19/h4-7,9,11-12,17,22,25H,8,10H2,1-3H3,(H,24,26).

What are the key properties of 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione?

1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione has a molecular weight of 520.59 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione is sourced from PubChem (CID 11756432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).