2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

C20H21F3N2O4S — CID 55382888

IUPAC2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C20H21F3N2O4S/c1-3-11-25(12-17(26)24-15-10-9-14(21)18(22)19(15)23)20(27)13-7-5-6-8-16(13)30(28,29)4-2/h5-10H,3-4,11-12H2,1-2H3,(H,24,26)
InChIKeyAMQLCIGYABZUDF-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.39
Rot. Bonds8

About 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide

2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (PubChem CID 55382888) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
PubChem CID55382888
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C20H21F3N2O4S/c1-3-11-25(12-17(26)24-15-10-9-14(21)18(22)19(15)23)20(27)13-7-5-6-8-16(13)30(28,29)4-2/h5-10H,3-4,11-12H2,1-2H3,(H,24,26)
InChIKeyAMQLCIGYABZUDF-UHFFFAOYSA-N
XLogP3.39
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 51143517
4-iodo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773080
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyridine-4-carboxamide
CID 27773073
2-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790031
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 55504204
3-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-1-benzofuran-2-carboxamide
CID 26730475
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
2-(2-chloroanilino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylacetamide
CID 55437591
5-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenyl-N-propylpyrazole-3-carboxamide
CID 55755016
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenyl-N-propylpyrazole-4-carboxamide
CID 27773162
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 27773173

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The IUPAC name of 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide (CID 55382888) is 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The canonical SMILES for 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccccc1S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
The InChIKey is AMQLCIGYABZUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-3-11-25(12-17(26)24-15-10-9-14(21)18(22)19(15)23)20(27)13-7-5-6-8-16(13)30(28,29)4-2/h5-10H,3-4,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide?
2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide has a molecular weight of 442.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide is sourced from PubChem (CID 55382888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).