[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

C22H19F2NO4S — CID 55416868

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESCC(OC(=O)CSc1ccc2ccccc2c1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C22H19F2NO4S/c1-14(21(27)25-18-8-4-5-9-19(18)29-22(23)24)28-20(26)13-30-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14,22H,13H2,1H3,(H,25,27)
InChIKeyYVYMAEMPEBIVCV-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.10
Rot. Bonds8

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 55416868) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID55416868
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESCC(OC(=O)CSc1ccc2ccccc2c1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C22H19F2NO4S/c1-14(21(27)25-18-8-4-5-9-19(18)29-22(23)24)28-20(26)13-30-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14,22H,13H2,1H3,(H,25,27)
InChIKeyYVYMAEMPEBIVCV-UHFFFAOYSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (CID 55416868) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is CC(OC(=O)CSc1ccc2ccccc2c1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is YVYMAEMPEBIVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-14(21(27)25-18-8-4-5-9-19(18)29-22(23)24)28-20(26)13-30-17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14,22H,13H2,1H3,(H,25,27).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 431.46 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 55416868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).