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

C25H30N6O6S2 — CID 10348105

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

3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione (PubChem CID 10348105) has the molecular formula C25H30N6O6S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
• PubChem CID: 10348105
• Molecular Formula: C25H30N6O6S2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.17
• IUPAC Name: 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
• SMILES: CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCCC4)ccc3N2)C(=O)c2cccnc21
• InChI: InChI=1S/C25H30N6O6S2/c1-15(2)11-13-31-24-18(8-5-12-26-24)22(32)21(25(31)33)23-27-19-10-9-17(14-20(19)38(34,35)30-23)29-39(36,37)28-16-6-3-4-7-16/h5,8-10,12,14-16,21,28-29H,3-4,6-7,11,13H2,1-2H3,(H,27,30)
• InChIKey: JNLMRMJWCNTUAL-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 167.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	2.67
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 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione?

The IUPAC name of 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione (CID 10348105) is 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione.

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

The canonical SMILES for 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCCC4)ccc3N2)C(=O)c2cccnc21.

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

The InChIKey is JNLMRMJWCNTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6S2/c1-15(2)11-13-31-24-18(8-5-12-26-24)22(32)21(25(31)33)23-27-19-10-9-17(14-20(19)38(34,35)30-23)29-39(36,37)28-16-6-3-4-7-16/h5,8-10,12,14-16,21,28-29H,3-4,6-7,11,13H2,1-2H3,(H,27,30).

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

3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione has a molecular weight of 574.69 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione is sourced from PubChem (CID 10348105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).