8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione

C24H17Cl2N3O7S3 — CID 159259075

About 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione

8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione (PubChem CID 159259075) has the molecular formula C24H17Cl2N3O7S3 and a molecular weight of 626.52 g/mol. Its IUPAC name is 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione.

Molecular Properties

• Compound Name: 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione
• PubChem CID: 159259075
• Molecular Formula: C24H17Cl2N3O7S3
• Molecular Weight: 626.52 g/mol
• Exact Mass: 624.96
• IUPAC Name: 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione
• SMILES: CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1Cl)C3=O
• InChI: InChI=1S/C24H17Cl2N3O7S3/c1-12-27-18-8-14-9-22(31)29(24(32)16(14)10-20(18)39(35,36)28-12)19-3-2-13(7-17(19)25)6-15(30)11-38(33,34)23-5-4-21(26)37-23/h2-5,7-8,10H,6,9,11H2,1H3,(H,27,28)
• InChIKey: OIRJITKNZBLBIL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 147.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione?

The IUPAC name of 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione (CID 159259075) is 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione.

What is the SMILES notation for 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione?

The canonical SMILES for 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione is CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c2ccc(Cl)s2)cc1Cl)C3=O.

What is the InChIKey of 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione?

The InChIKey is OIRJITKNZBLBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O7S3/c1-12-27-18-8-14-9-22(31)29(24(32)16(14)10-20(18)39(35,36)28-12)19-3-2-13(7-17(19)25)6-15(30)11-38(33,34)23-5-4-21(26)37-23/h2-5,7-8,10H,6,9,11H2,1H3,(H,27,28).

What are the key properties of 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione?

8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione has a molecular weight of 626.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-3-methyl-1,1-dioxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazine-7,9-dione is sourced from PubChem (CID 159259075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).