N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H29FN4O6S2 — CID 135949503

About N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135949503) has the molecular formula C26H29FN4O6S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 135949503
• Molecular Formula: C26H29FN4O6S2
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.15
• IUPAC Name: N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CC1(Cc2ccc(F)cc2)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O
• InChI: InChI=1S/C26H29FN4O6S2/c1-26(14-16-7-9-17(27)10-8-16)15-31(19-5-3-4-6-19)25(33)22(23(26)32)24-28-20-12-11-18(29-38(2,34)35)13-21(20)39(36,37)30-24/h7-13,19,29,32H,3-6,14-15H2,1-2H3,(H,28,30)
• InChIKey: PZSVZKXHSOWTTH-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135949503) is N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC1(Cc2ccc(F)cc2)CN(C2CCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C1O.

What is the InChIKey of N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is PZSVZKXHSOWTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6S2/c1-26(14-16-7-9-17(27)10-8-16)15-31(19-5-3-4-6-19)25(33)22(23(26)32)24-28-20-12-11-18(29-38(2,34)35)13-21(20)39(36,37)30-24/h7-13,19,29,32H,3-6,14-15H2,1-2H3,(H,28,30).

What are the key properties of N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 576.67 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135949503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).