[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C17H13ClF3NO3S — CID 7718334

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H13ClF3NO3S/c18-13-2-1-3-14(19)12(13)8-16(24)25-9-15(23)22-10-4-6-11(7-5-10)26-17(20)21/h1-7,17H,8-9H2,(H,22,23)
InChIKeyYFLSTIMACBRFAJ-UHFFFAOYSA-N
MW403.81 g/mol
LogP4.52
Rot. Bonds7

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718334) has the molecular formula C17H13ClF3NO3S and a molecular weight of 403.81 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718334
Molecular FormulaC17H13ClF3NO3S
Molecular Weight403.81 g/mol
Exact Mass403.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H13ClF3NO3S/c18-13-2-1-3-14(19)12(13)8-16(24)25-9-15(23)22-10-4-6-11(7-5-10)26-17(20)21/h1-7,17H,8-9H2,(H,22,23)
InChIKeyYFLSTIMACBRFAJ-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718355
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767308
2-(2-chloro-6-fluorophenyl)-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 35332134
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 2326558
2-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)acetamide
CID 9413330
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718377
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718250
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2386397
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7432871
methyl 2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7718380
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2435833
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841536

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718334) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is O=C(COC(=O)Cc1c(F)cccc1Cl)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is YFLSTIMACBRFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3S/c18-13-2-1-3-14(19)12(13)8-16(24)25-9-15(23)22-10-4-6-11(7-5-10)26-17(20)21/h1-7,17H,8-9H2,(H,22,23).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 403.81 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).