N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H22ClFN4O6S2 — CID 135955913

About N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135955913) has the molecular formula C23H22ClFN4O6S2 and a molecular weight of 569.04 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 135955913
• Molecular Formula: C23H22ClFN4O6S2
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.07
• IUPAC Name: N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2
• InChI: InChI=1S/C23H22ClFN4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-16(25)15(24)9-12/h5-10,14,18,27,30H,2-4,11H2,1H3,(H,26,28)/t14-,18+/m1/s1
• InChIKey: TVJFHOCUQOABGG-KDOFPFPSSA-N
• XLogP: 3.39
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135955913) is N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2.

What is the InChIKey of N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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 TVJFHOCUQOABGG-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H22ClFN4O6S2/c1-36(32,33)27-13-6-8-17-19(10-13)37(34,35)28-22(26-17)20-21(30)14-3-2-4-18(14)29(23(20)31)11-12-5-7-16(25)15(24)9-12/h5-10,14,18,27,30H,2-4,11H2,1H3,(H,26,28)/t14-,18+/m1/s1.

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

N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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 569.04 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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 135955913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).