2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C23H21ClFN5O7S2 — CID 118612826

About 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 118612826) has the molecular formula C23H21ClFN5O7S2 and a molecular weight of 598.03 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• PubChem CID: 118612826
• Molecular Formula: C23H21ClFN5O7S2
• Molecular Weight: 598.03 g/mol
• Exact Mass: 597.06
• IUPAC Name: 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2ccc3ncc(OCCNS(C)(=O)=O)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H21ClFN5O7S2/c1-36-22-18(29-39(34,35)20-5-4-16(25)10-17(20)24)9-15(11-27-22)14-3-6-21-26-12-19(23(31)30(21)13-14)37-8-7-28-38(2,32)33/h3-6,9-13,28-29H,7-8H2,1-2H3
• InChIKey: JYZPADNVCUFOIR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.03
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 118612826) is 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(OCCNS(C)(=O)=O)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.

What is the InChIKey of 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

The InChIKey is JYZPADNVCUFOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O7S2/c1-36-22-18(29-39(34,35)20-5-4-16(25)10-17(20)24)9-15(11-27-22)14-3-6-21-26-12-19(23(31)30(21)13-14)37-8-7-28-38(2,32)33/h3-6,9-13,28-29H,7-8H2,1-2H3.

What are the key properties of 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?

2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 598.03 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118612826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).