[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate

C18H16FN3O5S — CID 7653278

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)c(F)c1
InChIInChI=1S/C18H16FN3O5S/c1-12-6-7-15(14(19)8-12)22-17(23)11-27-18(24)10-21-28(25,26)16-5-3-2-4-13(16)9-20/h2-8,21H,10-11H2,1H3,(H,22,23)
InChIKeyHEGBGXQBRJKYIH-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.47
Rot. Bonds7

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate (PubChem CID 7653278) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
PubChem CID7653278
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)c(F)c1
InChIInChI=1S/C18H16FN3O5S/c1-12-6-7-15(14(19)8-12)22-17(23)11-27-18(24)10-21-28(25,26)16-5-3-2-4-13(16)9-20/h2-8,21H,10-11H2,1H3,(H,22,23)
InChIKeyHEGBGXQBRJKYIH-UHFFFAOYSA-N
XLogP1.47
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653231
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 2571060
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653227
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653300
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 18208030
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 26918184
N-(2-cyanophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]acetamide
CID 113001871
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653296
[2-(N-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653528
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653370
N-(3-chloro-2-fluorophenyl)-2-[(2-cyanophenyl)sulfonylamino]acetamide
CID 9146475
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657542

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate (CID 7653278) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate is Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The InChIKey is HEGBGXQBRJKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-12-6-7-15(14(19)8-12)22-17(23)11-27-18(24)10-21-28(25,26)16-5-3-2-4-13(16)9-20/h2-8,21H,10-11H2,1H3,(H,22,23).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate has a molecular weight of 405.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7653278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).