1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile

C34H38N6O5S — CID 66755238

About 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile

1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile (PubChem CID 66755238) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
• PubChem CID: 66755238
• Molecular Formula: C34H38N6O5S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.26
• IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
• SMILES: CCCN1CCN(C2CCN(C(=O)C(c3ccccc3)n3c(=O)n(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C#N)cc43)C2)CC1
• InChI: InChI=1S/C34H38N6O5S/c1-3-16-36-18-20-37(21-19-36)27-15-17-38(24-27)33(41)32(26-7-5-4-6-8-26)39-31-22-25(23-35)9-14-30(31)40(34(39)42)46(43,44)29-12-10-28(45-2)11-13-29/h4-14,22,27,32H,3,15-21,24H2,1-2H3
• InChIKey: LCGFYSSEEZOZRA-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 120.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?

The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile (CID 66755238) is 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?

The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile is CCCN1CCN(C2CCN(C(=O)C(c3ccccc3)n3c(=O)n(S(=O)(=O)c4ccc(OC)cc4)c4ccc(C#N)cc43)C2)CC1.

What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?

The InChIKey is LCGFYSSEEZOZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S/c1-3-16-36-18-20-37(21-19-36)27-15-17-38(24-27)33(41)32(26-7-5-4-6-8-26)39-31-22-25(23-35)9-14-30(31)40(34(39)42)46(43,44)29-12-10-28(45-2)11-13-29/h4-14,22,27,32H,3,15-21,24H2,1-2H3.

What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile?

1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile has a molecular weight of 642.78 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 66755238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).