2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C21H24N4O3S — CID 18576772

IUPAC2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N4O3S/c1-2-29(27,28)21-22-18-10-6-7-11-19(18)25(21)16-20(26)24-14-12-23(13-15-24)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyPLBBSVWQXWBERB-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.18
Rot. Bonds5

About 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 18576772) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID18576772
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H24N4O3S/c1-2-29(27,28)21-22-18-10-6-7-11-19(18)25(21)16-20(26)24-14-12-23(13-15-24)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyPLBBSVWQXWBERB-UHFFFAOYSA-N
XLogP2.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-ethylsulfonylbenzimidazol-1-yl)ethanone
CID 18576773
2-(2-methylbenzimidazol-1-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 51287699
2-(2-benzylbenzimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 42536578
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 5184272
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
1-[(3R)-3-methylpiperidin-1-yl]-2-(2-methylsulfonylbenzimidazol-1-yl)ethanone
CID 26550314
1-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 16996586
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-ethylquinoxalin-2-one
CID 46324941
1-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)ethanone
CID 115569311
2-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 45030837
1-morpholin-4-yl-2-(2-phenylbenzimidazol-1-yl)ethanone
CID 17000579
2-(3-benzylsulfonylindol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 20911073

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 18576772) is 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is CCS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is PLBBSVWQXWBERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-29(27,28)21-22-18-10-6-7-11-19(18)25(21)16-20(26)24-14-12-23(13-15-24)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3.
What are the key properties of 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 412.52 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylbenzimidazol-1-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 18576772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).