2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole

C21H26N4O2S — CID 102317477

IUPAC2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
SMILESCS(=O)(=O)Cc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C21H26N4O2S/c1-28(26,27)16-21-22-19-8-7-17(15-20(19)23-21)9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,22,23)
InChIKeyDXUCYATVPIDABX-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.47
Rot. Bonds6

About 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole

2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole (PubChem CID 102317477) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
PubChem CID102317477
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
SMILESCS(=O)(=O)Cc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2[nH]1
InChIInChI=1S/C21H26N4O2S/c1-28(26,27)16-21-22-19-8-7-17(15-20(19)23-21)9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,22,23)
InChIKeyDXUCYATVPIDABX-UHFFFAOYSA-N
XLogP2.47
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
CID 102317486
6-[2-(4-phenylpiperazin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-1H-benzimidazole
CID 10596972
2-ethyl-6-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82500177
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole
CID 10668472
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
6-[3-(4-phenylpiperazin-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 11089822
2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide
CID 57291702
1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-phenylpiperazine
CID 10788071
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 10522029

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole?
The IUPAC name of 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole (CID 102317477) is 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole?
The canonical SMILES for 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole is CS(=O)(=O)Cc1nc2ccc(CCN3CCN(c4ccccc4)CC3)cc2[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole?
The InChIKey is DXUCYATVPIDABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-28(26,27)16-21-22-19-8-7-17(15-20(19)23-21)9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,22,23).
What are the key properties of 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole?
2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole has a molecular weight of 398.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole is sourced from PubChem (CID 102317477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).