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

C29H26ClN7O5S — CID 66754950

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

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 66754950) has the molecular formula C29H26ClN7O5S and a molecular weight of 620.09 g/mol. Its IUPAC name is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
• PubChem CID: 66754950
• Molecular Formula: C29H26ClN7O5S
• Molecular Weight: 620.09 g/mol
• Exact Mass: 619.14
• IUPAC Name: 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one
• SMILES: COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CCN(c4ncncn4)CC3)c3ccccc3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C29H26ClN7O5S/c1-42-22-8-10-23(11-9-22)43(40,41)37-24-12-7-21(30)17-25(24)36(29(37)39)26(20-5-3-2-4-6-20)27(38)34-13-15-35(16-14-34)28-32-18-31-19-33-28/h2-12,17-19,26H,13-16H2,1H3
• InChIKey: BWKJRGPKUODTPC-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 132.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.09
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one (CID 66754950) is 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one.

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

The canonical SMILES for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one is COc1ccc(S(=O)(=O)n2c(=O)n(C(C(=O)N3CCN(c4ncncn4)CC3)c3ccccc3)c3cc(Cl)ccc32)cc1.

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

The InChIKey is BWKJRGPKUODTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O5S/c1-42-22-8-10-23(11-9-22)43(40,41)37-24-12-7-21(30)17-25(24)36(29(37)39)26(20-5-3-2-4-6-20)27(38)34-13-15-35(16-14-34)28-32-18-31-19-33-28/h2-12,17-19,26H,13-16H2,1H3.

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

5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 620.09 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 66754950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).