1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one

C26H25FN4O5S — CID 42792986

About 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one

1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one (PubChem CID 42792986) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
• PubChem CID: 42792986
• Molecular Formula: C26H25FN4O5S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.15
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
• SMILES: COc1ccc(N2CCN(C(=O)Cn3c(=O)n(S(=O)(=O)c4ccc(F)cc4)c4ccccc43)CC2)cc1
• InChI: InChI=1S/C26H25FN4O5S/c1-36-21-10-8-20(9-11-21)28-14-16-29(17-15-28)25(32)18-30-23-4-2-3-5-24(23)31(26(30)33)37(34,35)22-12-6-19(27)7-13-22/h2-13H,14-18H2,1H3
• InChIKey: MIRYIWDHAVOHFE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 93.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one (CID 42792986) is 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one is COc1ccc(N2CCN(C(=O)Cn3c(=O)n(S(=O)(=O)c4ccc(F)cc4)c4ccccc43)CC2)cc1.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

The InChIKey is MIRYIWDHAVOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-36-21-10-8-20(9-11-21)28-14-16-29(17-15-28)25(32)18-30-23-4-2-3-5-24(23)31(26(30)33)37(34,35)22-12-6-19(27)7-13-22/h2-13H,14-18H2,1H3.

What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one has a molecular weight of 524.57 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one is sourced from PubChem (CID 42792986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).