1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one

C27H27BrN4O5S — CID 42793045

About 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one

1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one (PubChem CID 42793045) has the molecular formula C27H27BrN4O5S and a molecular weight of 599.51 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
• PubChem CID: 42793045
• Molecular Formula: C27H27BrN4O5S
• Molecular Weight: 599.51 g/mol
• Exact Mass: 598.09
• IUPAC Name: 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
• SMILES: CCOc1ccccc1N1CCN(C(=O)Cn2c(=O)n(S(=O)(=O)c3ccc(Br)cc3)c3ccccc32)CC1
• InChI: InChI=1S/C27H27BrN4O5S/c1-2-37-25-10-6-5-9-24(25)29-15-17-30(18-16-29)26(33)19-31-22-7-3-4-8-23(22)32(27(31)34)38(35,36)21-13-11-20(28)12-14-21/h3-14H,2,15-19H2,1H3
• InChIKey: VHLXLZBEMIWVMK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 93.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

The IUPAC name of 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one (CID 42793045) is 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one.

What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one is CCOc1ccccc1N1CCN(C(=O)Cn2c(=O)n(S(=O)(=O)c3ccc(Br)cc3)c3ccccc32)CC1.

What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

The InChIKey is VHLXLZBEMIWVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O5S/c1-2-37-25-10-6-5-9-24(25)29-15-17-30(18-16-29)26(33)19-31-22-7-3-4-8-23(22)32(27(31)34)38(35,36)21-13-11-20(28)12-14-21/h3-14H,2,15-19H2,1H3.

What are the key properties of 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?

1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one has a molecular weight of 599.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)sulfonyl-3-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one is sourced from PubChem (CID 42793045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).