[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate

C19H21FN2O5S — CID 7976982

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(F)c2)c(C)c1
InChIInChI=1S/C19H21FN2O5S/c1-13-6-7-17(14(2)10-13)28(25,26)21-9-8-19(24)27-12-18(23)22-16-5-3-4-15(20)11-16/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyZCTDEEGDXMFEIE-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.29
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7976982) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7976982
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(F)c2)c(C)c1
InChIInChI=1S/C19H21FN2O5S/c1-13-6-7-17(14(2)10-13)28(25,26)21-9-8-19(24)27-12-18(23)22-16-5-3-4-15(20)11-16/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,22,23)
InChIKeyZCTDEEGDXMFEIE-UHFFFAOYSA-N
XLogP2.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dimethylphenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 113000466
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7977297
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212445
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 51162258
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197279
4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoylamino]benzamide
CID 9441778
[2-(4-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978236
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657542
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86976069
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954051
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate (CID 7976982) is [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(F)c2)c(C)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is ZCTDEEGDXMFEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-13-6-7-17(14(2)10-13)28(25,26)21-9-8-19(24)27-12-18(23)22-16-5-3-4-15(20)11-16/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7976982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).