6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline

C27H26N6O2S — CID 11612989

IUPAC6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
SMILESCS(=O)(=O)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C27H26N6O2S/c1-36(34,35)21-8-6-20(7-9-21)27-30-23-3-2-4-25(26(23)31-27)33-15-13-32(14-16-33)18-19-5-10-22-24(17-19)29-12-11-28-22/h2-12,17H,13-16,18H2,1H3,(H,30,31)
InChIKeyHCYXQTVYWXROJQ-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.90
Rot. Bonds5

About 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline

6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline (PubChem CID 11612989) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline.

Molecular Properties

Compound Name6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
PubChem CID11612989
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
SMILESCS(=O)(=O)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C27H26N6O2S/c1-36(34,35)21-8-6-20(7-9-21)27-30-23-3-2-4-25(26(23)31-27)33-15-13-32(14-16-33)18-19-5-10-22-24(17-19)29-12-11-28-22/h2-12,17H,13-16,18H2,1H3,(H,30,31)
InChIKeyHCYXQTVYWXROJQ-UHFFFAOYSA-N
XLogP3.90
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The IUPAC name of 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline (CID 11612989) is 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline.
What is the SMILES notation for 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The canonical SMILES for 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline is CS(=O)(=O)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The InChIKey is HCYXQTVYWXROJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-36(34,35)21-8-6-20(7-9-21)27-30-23-3-2-4-25(26(23)31-27)33-15-13-32(14-16-33)18-19-5-10-22-24(17-19)29-12-11-28-22/h2-12,17H,13-16,18H2,1H3,(H,30,31).
What are the key properties of 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline has a molecular weight of 498.61 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-methylsulfonylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline is sourced from PubChem (CID 11612989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).