N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C22H22N4O6S2 — CID 91542577

About N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91542577) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 91542577
• Molecular Formula: C22H22N4O6S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.10
• IUPAC Name: N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3CCCC3N(c3ccccc3)C1=O)N2
• InChI: InChI=1S/C22H22N4O6S2/c1-33(29,30)24-13-10-11-16-18(12-13)34(31,32)25-21(23-16)19-20(27)15-8-5-9-17(15)26(22(19)28)14-6-3-2-4-7-14/h2-4,6-7,10-12,15,17,19,24H,5,8-9H2,1H3,(H,23,25)
• InChIKey: IXMRZKGBKZWNMU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91542577) is N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)C3CCCC3N(c3ccccc3)C1=O)N2.

What is the InChIKey of N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is IXMRZKGBKZWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-33(29,30)24-13-10-11-16-18(12-13)34(31,32)25-21(23-16)19-20(27)15-8-5-9-17(15)26(22(19)28)14-6-3-2-4-7-14/h2-4,6-7,10-12,15,17,19,24H,5,8-9H2,1H3,(H,23,25).

What are the key properties of N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 502.57 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-dioxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91542577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).