[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

C18H17F3N2O5S — CID 18208030

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C18H17F3N2O5S/c1-10-3-5-13(11(2)7-10)23-15(24)9-28-16(25)8-22-29(26,27)14-6-4-12(19)17(20)18(14)21/h3-7,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyALOVZJWJMBDFBM-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.18
Rot. Bonds7

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (PubChem CID 18208030) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
PubChem CID18208030
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)c(C)c1
InChIInChI=1S/C18H17F3N2O5S/c1-10-3-5-13(11(2)7-10)23-15(24)9-28-16(25)8-22-29(26,27)14-6-4-12(19)17(20)18(14)21/h3-7,22H,8-9H2,1-2H3,(H,23,24)
InChIKeyALOVZJWJMBDFBM-UHFFFAOYSA-N
XLogP2.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954053
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653278
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657542
[2-(4-methylanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657494
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-(2,4-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849421
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 16519826
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4072962
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976443
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657514
[2-(2-methylanilino)-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961710

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (CID 18208030) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The InChIKey is ALOVZJWJMBDFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-10-3-5-13(11(2)7-10)23-15(24)9-28-16(25)8-22-29(26,27)14-6-4-12(19)17(20)18(14)21/h3-7,22H,8-9H2,1-2H3,(H,23,24).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate has a molecular weight of 430.40 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 18208030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).