N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide

C26H22ClFN2O4S — CID 58854355

About N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide

N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide (PubChem CID 58854355) has the molecular formula C26H22ClFN2O4S and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
• PubChem CID: 58854355
• Molecular Formula: C26H22ClFN2O4S
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide
• SMILES: CC(=O)NS(=O)(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C26H22ClFN2O4S/c1-17-6-12-25(30(17)22-4-3-5-23(15-22)35(32,33)29-18(2)31)24-14-20(27)9-13-26(24)34-16-19-7-10-21(28)11-8-19/h3-15H,16H2,1-2H3,(H,29,31)
• InChIKey: OQCJNWWKTZWGGK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide?

The IUPAC name of N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide (CID 58854355) is N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide.

What is the SMILES notation for N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide?

The canonical SMILES for N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)c1.

What is the InChIKey of N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide?

The InChIKey is OQCJNWWKTZWGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4S/c1-17-6-12-25(30(17)22-4-3-5-23(15-22)35(32,33)29-18(2)31)24-14-20(27)9-13-26(24)34-16-19-7-10-21(28)11-8-19/h3-15H,16H2,1-2H3,(H,29,31).

What are the key properties of N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide?

N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide has a molecular weight of 512.99 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 58854355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).