[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate

C14H17F2NO3S — CID 2449742

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-2-3-4-13(19)20-9-12(18)17-10-5-7-11(8-6-10)21-14(15)16/h5-8,14H,2-4,9H2,1H3,(H,17,18)
InChIKeyQFCRSJLYNPPTFG-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.67
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate (PubChem CID 2449742) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
PubChem CID2449742
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-2-3-4-13(19)20-9-12(18)17-10-5-7-11(8-6-10)21-14(15)16/h5-8,14H,2-4,9H2,1H3,(H,17,18)
InChIKeyQFCRSJLYNPPTFG-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
N-[4-(difluoromethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314696
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 2360457
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylbut-2-enoate
CID 2093832
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] acetate
CID 2387371
2-ethoxy-N-[3-(methylsulfanyl)phenyl]acetamide
CID 1731950
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 2090918
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
CID 2128135
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-but-2-enoate
CID 6367339
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4573209

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate (CID 2449742) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
The InChIKey is QFCRSJLYNPPTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-2-3-4-13(19)20-9-12(18)17-10-5-7-11(8-6-10)21-14(15)16/h5-8,14H,2-4,9H2,1H3,(H,17,18).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate has a molecular weight of 317.36 g/mol, XLogP of 3.67, 8 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] pentanoate is sourced from PubChem (CID 2449742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).