N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C20H24FN5O4S — CID 123369756

About N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123369756) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123369756
• Molecular Formula: C20H24FN5O4S
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: [H]/N=C(\Cc1ncc(C)c(=O)[nH]1)C1CCCCN1C(=O)c1cc(F)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C20H24FN5O4S/c1-12-11-23-18(24-19(12)27)10-15(22)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-16(14)25-31(2,29)30/h6-7,9,11,17,22,25H,3-5,8,10H2,1-2H3,(H,23,24,27)/b22-15+
• InChIKey: ZYXZSCQEKOXVJJ-PXLXIMEGSA-N
• XLogP: 1.85
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123369756) is N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is [H]/N=C(\Cc1ncc(C)c(=O)[nH]1)C1CCCCN1C(=O)c1cc(F)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is ZYXZSCQEKOXVJJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H24FN5O4S/c1-12-11-23-18(24-19(12)27)10-15(22)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-16(14)25-31(2,29)30/h6-7,9,11,17,22,25H,3-5,8,10H2,1-2H3,(H,23,24,27)/b22-15+.

What are the key properties of N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 449.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-[2-[2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123369756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).