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

C20H23FN2O5S — CID 7234391

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C20H23FN2O5S/c1-13-5-7-17(10-15(13)3)29(26,27)22-9-8-20(25)28-12-19(24)23-16-6-4-14(2)18(21)11-16/h4-7,10-11,22H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyWRBYYMUFKFNJLD-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.60
Rot. Bonds8

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

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7234391) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7234391
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1C
InChIInChI=1S/C20H23FN2O5S/c1-13-5-7-17(10-15(13)3)29(26,27)22-9-8-20(25)28-12-19(24)23-16-6-4-14(2)18(21)11-16/h4-7,10-11,22H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyWRBYYMUFKFNJLD-UHFFFAOYSA-N
XLogP2.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 7234391) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1C.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is WRBYYMUFKFNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13-5-7-17(10-15(13)3)29(26,27)22-9-8-20(25)28-12-19(24)23-16-6-4-14(2)18(21)11-16/h4-7,10-11,22H,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 422.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7234391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).