1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one

C27H25F3N4O4S — CID 42792778

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one
SMILESO=C(Cn1c(=O)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H25F3N4O4S/c28-27(29,30)21-9-6-10-22(17-21)39(37,38)34-24-12-5-4-11-23(24)33(26(34)36)19-25(35)32-15-13-31(14-16-32)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2
InChIKeyRGVVCVPXMSUSFZ-UHFFFAOYSA-N
MW558.58 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one (PubChem CID 42792778) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one
PubChem CID42792778
Molecular FormulaC27H25F3N4O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one
SMILESO=C(Cn1c(=O)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H25F3N4O4S/c28-27(29,30)21-9-6-10-22(17-21)39(37,38)34-24-12-5-4-11-23(24)33(26(34)36)19-25(35)32-15-13-31(14-16-32)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2
InChIKeyRGVVCVPXMSUSFZ-UHFFFAOYSA-N
XLogP3.40
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chlorophenyl)sulfonyl-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzimidazol-2-one
CID 4211136
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-propylsulfonylbenzimidazol-2-one
CID 42793010
3-ethyl-1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 42572847
2-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 42792950
1-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 86977859
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 10693965
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 17487848
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55407572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one (CID 42792778) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one is O=C(Cn1c(=O)n(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one?
The InChIKey is RGVVCVPXMSUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c28-27(29,30)21-9-6-10-22(17-21)39(37,38)34-24-12-5-4-11-23(24)33(26(34)36)19-25(35)32-15-13-31(14-16-32)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one has a molecular weight of 558.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]sulfonylbenzimidazol-2-one is sourced from PubChem (CID 42792778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).