[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C21H17F2NO4S — CID 2410132

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H17F2NO4S/c22-21(23)28-18-8-4-3-7-17(18)24-19(25)12-27-20(26)13-29-16-10-9-14-5-1-2-6-15(14)11-16/h1-11,21H,12-13H2,(H,24,25)
InChIKeyKVVUVHBIZBMFDX-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.72
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 2410132) has the molecular formula C21H17F2NO4S and a molecular weight of 417.43 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID2410132
Molecular FormulaC21H17F2NO4S
Molecular Weight417.43 g/mol
Exact Mass417.08
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H17F2NO4S/c22-21(23)28-18-8-4-3-7-17(18)24-19(25)12-27-20(26)13-29-16-10-9-14-5-1-2-6-15(14)11-16/h1-11,21H,12-13H2,(H,24,25)
InChIKeyKVVUVHBIZBMFDX-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500823
[2-(2-Methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168752
Ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]propanoate
CID 71452913
Ethyl 2-[4-[(2-naphthalen-2-ylsulfanylacetyl)amino]phenoxy]butanoate
CID 71452914
2-[(5-Chloro-2-methoxyphenyl)amino]-2-oxoethyl 3-(naphthalen-2-ylsulfonyl)propanoate
CID 16483283
2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline
CID 102377480
N-(2-methoxyphenyl)-2-[(naphthalen-1-ylmethyl)sulfanyl]acetamide
CID 2995006
N-[2-(difluoromethoxy)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2115682
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate
CID 2343094
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 2353638
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 2409583
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2416707

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 2410132) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is KVVUVHBIZBMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4S/c22-21(23)28-18-8-4-3-7-17(18)24-19(25)12-27-20(26)13-29-16-10-9-14-5-1-2-6-15(14)11-16/h1-11,21H,12-13H2,(H,24,25).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 417.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 2410132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).