5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one

C31H34ClN5O5S — CID 66755157

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

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 66755157) 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-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
• PubChem CID: 66755157
• 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-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
• SMILES: COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CCC(NC4CCNCC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C31H34ClN5O5S/c1-42-25-8-10-26(11-9-25)43(40,41)37-27-12-7-22(32)19-28(27)36(31(37)39)29(21-5-3-2-4-6-21)30(38)35-18-15-24(20-35)34-23-13-16-33-17-14-23/h2-12,19,23-24,29,33-34H,13-18,20H2,1H3
• InChIKey: JHIUIPUDLDYNBE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.16
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one?

The IUPAC name of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one (CID 66755157) is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-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-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one?

The canonical SMILES for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one is COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CCC(NC4CCNCC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1.

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

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

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

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 624.16 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 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-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 66755157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).