[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate

C17H21F2NO3S — CID 29494151

IUPAC[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate
SMILESO=C(COC(=O)CC1CCCCC1)Nc1ccccc1SC(F)F
InChIInChI=1S/C17H21F2NO3S/c18-17(19)24-14-9-5-4-8-13(14)20-15(21)11-23-16(22)10-12-6-2-1-3-7-12/h4-5,8-9,12,17H,1-3,6-7,10-11H2,(H,20,21)
InChIKeyJAPBXQHKADPLQW-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.45
Rot. Bonds7

About [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate

[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate (PubChem CID 29494151) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate
PubChem CID29494151
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Name[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate
SMILESO=C(COC(=O)CC1CCCCC1)Nc1ccccc1SC(F)F
InChIInChI=1S/C17H21F2NO3S/c18-17(19)24-14-9-5-4-8-13(14)20-15(21)11-23-16(22)10-12-6-2-1-3-7-12/h4-5,8-9,12,17H,1-3,6-7,10-11H2,(H,20,21)
InChIKeyJAPBXQHKADPLQW-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
The IUPAC name of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate (CID 29494151) is [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate.
What is the SMILES notation for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
The canonical SMILES for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate is O=C(COC(=O)CC1CCCCC1)Nc1ccccc1SC(F)F.
What is the InChIKey of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
The InChIKey is JAPBXQHKADPLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c18-17(19)24-14-9-5-4-8-13(14)20-15(21)11-23-16(22)10-12-6-2-1-3-7-12/h4-5,8-9,12,17H,1-3,6-7,10-11H2,(H,20,21).
What are the key properties of [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate?
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate has a molecular weight of 357.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexylacetate is sourced from PubChem (CID 29494151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).