N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C24H27FN4O6S3 — CID 91252015

About N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 91252015) has the molecular formula C24H27FN4O6S3 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
• PubChem CID: 91252015
• Molecular Formula: C24H27FN4O6S3
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.11
• IUPAC Name: N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)N2
• InChI: InChI=1S/C24H27FN4O6S3/c1-37(32,33)26-11-15-13-36-23-21(15)38(34,35)28-22(27-23)19-20(30)17-5-3-2-4-6-18(17)29(24(19)31)12-14-7-9-16(25)10-8-14/h7-10,13,17-19,26H,2-6,11-12H2,1H3,(H,27,28)
• InChIKey: HOUJCXNMDZJIBB-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
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 N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 91252015) is N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3CCCCCC3N(Cc3ccc(F)cc3)C1=O)N2.

What is the InChIKey of N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

The InChIKey is HOUJCXNMDZJIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6S3/c1-37(32,33)26-11-15-13-36-23-21(15)38(34,35)28-22(27-23)19-20(30)17-5-3-2-4-6-18(17)29(24(19)31)12-14-7-9-16(25)10-8-14/h7-10,13,17-19,26H,2-6,11-12H2,1H3,(H,27,28).

What are the key properties of N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 582.70 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 91252015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).