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

C17H14ClF2NO3S — CID 2357037

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO3S/c18-12-3-1-2-4-15(12)25-8-7-17(23)24-10-16(22)21-14-6-5-11(19)9-13(14)20/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyYGKIIKBZYWNHOG-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.28
Rot. Bonds7

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

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 2357037) has the molecular formula C17H14ClF2NO3S and a molecular weight of 385.82 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID2357037
Molecular FormulaC17H14ClF2NO3S
Molecular Weight385.82 g/mol
Exact Mass385.04
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F
InChIInChI=1S/C17H14ClF2NO3S/c18-12-3-1-2-4-15(12)25-8-7-17(23)24-10-16(22)21-14-6-5-11(19)9-13(14)20/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyYGKIIKBZYWNHOG-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
(2-Anilino-2-oxoethyl) 2-(4-chlorophenyl)sulfanylacetate
CID 2524592
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
[2-(4-Fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3659399
3-[(4-chlorophenyl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 895642
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 2355450
3-(4-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 2382024
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979354
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483886

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 2357037) is [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1Cl)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is YGKIIKBZYWNHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3S/c18-12-3-1-2-4-15(12)25-8-7-17(23)24-10-16(22)21-14-6-5-11(19)9-13(14)20/h1-6,9H,7-8,10H2,(H,21,22).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 385.82 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2357037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).