[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate

C14H16F2N2O4S — CID 7197650

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H16F2N2O4S/c1-9(19)17-7-6-13(21)22-8-12(20)18-10-2-4-11(5-3-10)23-14(15)16/h2-5,14H,6-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyJLXHKIAWFOTHKK-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.01
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 7197650) has the molecular formula C14H16F2N2O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate
PubChem CID7197650
Molecular FormulaC14H16F2N2O4S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H16F2N2O4S/c1-9(19)17-7-6-13(21)22-8-12(20)18-10-2-4-11(5-3-10)23-14(15)16/h2-5,14H,6-8H2,1H3,(H,17,19)(H,18,20)
InChIKeyJLXHKIAWFOTHKK-UHFFFAOYSA-N
XLogP2.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate (CID 7197650) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is JLXHKIAWFOTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4S/c1-9(19)17-7-6-13(21)22-8-12(20)18-10-2-4-11(5-3-10)23-14(15)16/h2-5,14H,6-8H2,1H3,(H,17,19)(H,18,20).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 346.36 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).