2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide

C21H22F3N3O5S — CID 46559478

IUPAC2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
SMILESCCOc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H22F3N3O5S/c1-2-32-16-6-4-3-5-14(16)21(29)25-13-18(28)26-9-11-27(12-10-26)33(30,31)17-8-7-15(22)19(23)20(17)24/h3-8H,2,9-13H2,1H3,(H,25,29)
InChIKeyRRCUXPSOHAKLSS-UHFFFAOYSA-N
MW485.48 g/mol
LogP1.77
Rot. Bonds7

About 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide

2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide (PubChem CID 46559478) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
PubChem CID46559478
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Name2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
SMILESCCOc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C21H22F3N3O5S/c1-2-32-16-6-4-3-5-14(16)21(29)25-13-18(28)26-9-11-27(12-10-26)33(30,31)17-8-7-15(22)19(23)20(17)24/h3-8H,2,9-13H2,1H3,(H,25,29)
InChIKeyRRCUXPSOHAKLSS-UHFFFAOYSA-N
XLogP1.77
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 24552245
2-ethoxy-N-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 46651151
N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-ethoxybenzamide
CID 26679245
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 27670539
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
2-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 7494427
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 27510219
N-[2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46581941
2-ethoxy-N-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 18138965
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 51160741
N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 2688194

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?
The IUPAC name of 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide (CID 46559478) is 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide is CCOc1ccccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?
The InChIKey is RRCUXPSOHAKLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-2-32-16-6-4-3-5-14(16)21(29)25-13-18(28)26-9-11-27(12-10-26)33(30,31)17-8-7-15(22)19(23)20(17)24/h3-8H,2,9-13H2,1H3,(H,25,29).
What are the key properties of 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?
2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide has a molecular weight of 485.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-oxo-2-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 46559478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).