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

C14H15F2NO4S — CID 2360457

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H15F2NO4S/c1-9(18)2-7-13(20)21-8-12(19)17-10-3-5-11(6-4-10)22-14(15)16/h3-6,14H,2,7-8H2,1H3,(H,17,19)
InChIKeyPJYGEDZOTPBYQG-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.85
Rot. Bonds8

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate (PubChem CID 2360457) has the molecular formula C14H15F2NO4S and a molecular weight of 331.34 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate
PubChem CID2360457
Molecular FormulaC14H15F2NO4S
Molecular Weight331.34 g/mol
Exact Mass331.07
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H15F2NO4S/c1-9(18)2-7-13(20)21-8-12(19)17-10-3-5-11(6-4-10)22-14(15)16/h3-6,14H,2,7-8H2,1H3,(H,17,19)
InChIKeyPJYGEDZOTPBYQG-UHFFFAOYSA-N
XLogP2.85
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate (CID 2360457) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate is CC(=O)CCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate?
The InChIKey is PJYGEDZOTPBYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4S/c1-9(18)2-7-13(20)21-8-12(19)17-10-3-5-11(6-4-10)22-14(15)16/h3-6,14H,2,7-8H2,1H3,(H,17,19).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate has a molecular weight of 331.34 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-oxopentanoate is sourced from PubChem (CID 2360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).