[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C17H14ClF2NO5S — CID 2100693

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO5S/c18-11-1-4-13(5-2-11)27(24,25)8-7-17(23)26-10-16(22)21-15-6-3-12(19)9-14(15)20/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyDFAGADNLTBGYCZ-UHFFFAOYSA-N
MW417.82 g/mol
LogP2.96
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2100693) has the molecular formula C17H14ClF2NO5S and a molecular weight of 417.82 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2100693
Molecular FormulaC17H14ClF2NO5S
Molecular Weight417.82 g/mol
Exact Mass417.02
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO5S/c18-11-1-4-13(5-2-11)27(24,25)8-7-17(23)26-10-16(22)21-15-6-3-12(19)9-14(15)20/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyDFAGADNLTBGYCZ-UHFFFAOYSA-N
XLogP2.96
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 2100693) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is DFAGADNLTBGYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO5S/c18-11-1-4-13(5-2-11)27(24,25)8-7-17(23)26-10-16(22)21-15-6-3-12(19)9-14(15)20/h1-6,9H,7-8,10H2,(H,21,22).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 417.82 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2100693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).