5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one

C31H34ClN5O5S — CID 66755658

About 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one (PubChem CID 66755658) has the molecular formula C31H34ClN5O5S and a molecular weight of 624.16 g/mol. Its IUPAC name is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
• PubChem CID: 66755658
• Molecular Formula: C31H34ClN5O5S
• Molecular Weight: 624.16 g/mol
• Exact Mass: 623.20
• IUPAC Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
• SMILES: COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CCCC(N4CCNCC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C31H34ClN5O5S/c1-42-25-10-12-26(13-11-25)43(40,41)37-27-14-9-23(32)20-28(27)36(31(37)39)29(22-6-3-2-4-7-22)30(38)35-17-5-8-24(21-35)34-18-15-33-16-19-34/h2-4,6-7,9-14,20,24,29,33H,5,8,15-19,21H2,1H3
• InChIKey: IEYZLDKYARYDAY-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.16
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one?

The IUPAC name of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one (CID 66755658) is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one.

What is the SMILES notation for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one?

The canonical SMILES for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one is COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CCCC(N4CCNCC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one?

The InChIKey is IEYZLDKYARYDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O5S/c1-42-25-10-12-26(13-11-25)43(40,41)37-27-14-9-23(32)20-28(27)36(31(37)39)29(22-6-3-2-4-7-22)30(38)35-17-5-8-24(21-35)34-18-15-33-16-19-34/h2-4,6-7,9-14,20,24,29,33H,5,8,15-19,21H2,1H3.

What are the key properties of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one?

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one has a molecular weight of 624.16 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one is sourced from PubChem (CID 66755658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).