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

C30H32ClN5O5S — CID 66754702

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

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 66754702) has the molecular formula C30H32ClN5O5S and a molecular weight of 610.14 g/mol. Its IUPAC name is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one
• PubChem CID: 66754702
• Molecular Formula: C30H32ClN5O5S
• Molecular Weight: 610.14 g/mol
• Exact Mass: 609.18
• IUPAC Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one
• SMILES: COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@@H](N4CCNCC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C30H32ClN5O5S/c1-41-24-8-10-25(11-9-24)42(39,40)36-26-12-7-22(31)19-27(26)35(30(36)38)28(21-5-3-2-4-6-21)29(37)34-16-13-23(20-34)33-17-14-32-15-18-33/h2-12,19,23,28,32H,13-18,20H2,1H3/t23-,28?/m1/s1
• InChIKey: SUEVWXPXXBLBFS-YFIOFSHDSA-N
• XLogP: 2.80
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.14
LogP ≤ 5	2.80
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-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one?

The IUPAC name of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one (CID 66754702) is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one.

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

The canonical SMILES for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one is COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CC[C@@H](N4CCNCC4)C3)c3ccccc3)c3cc(Cl)ccc32)cc1.

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

The InChIKey is SUEVWXPXXBLBFS-YFIOFSHDSA-N. The full InChI is InChI=1S/C30H32ClN5O5S/c1-41-24-8-10-25(11-9-24)42(39,40)36-26-12-7-22(31)19-27(26)35(30(36)38)28(21-5-3-2-4-6-21)29(37)34-16-13-23(20-34)33-17-14-32-15-18-33/h2-12,19,23,28,32H,13-18,20H2,1H3/t23-,28?/m1/s1.

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

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 610.14 g/mol, XLogP of 2.80, 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-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 66754702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).