[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

C21H16ClF2NO4S — CID 2409583

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H16ClF2NO4S/c22-16-5-1-3-13-4-2-6-17(20(13)16)30-12-19(27)28-11-18(26)25-14-7-9-15(10-8-14)29-21(23)24/h1-10,21H,11-12H2,(H,25,26)
InChIKeyNBGBYYHOIONFAI-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.37
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (PubChem CID 2409583) has the molecular formula C21H16ClF2NO4S and a molecular weight of 451.88 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
PubChem CID2409583
Molecular FormulaC21H16ClF2NO4S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H16ClF2NO4S/c22-16-5-1-3-13-4-2-6-17(20(13)16)30-12-19(27)28-11-18(26)25-14-7-9-15(10-8-14)29-21(23)24/h1-10,21H,11-12H2,(H,25,26)
InChIKeyNBGBYYHOIONFAI-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate (CID 2409583) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is O=C(COC(=O)CSc1cccc2cccc(Cl)c12)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
The InChIKey is NBGBYYHOIONFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4S/c22-16-5-1-3-13-4-2-6-17(20(13)16)30-12-19(27)28-11-18(26)25-14-7-9-15(10-8-14)29-21(23)24/h1-10,21H,11-12H2,(H,25,26).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate has a molecular weight of 451.88 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate is sourced from PubChem (CID 2409583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).