[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate

C17H17F2NO5S — CID 42923648

IUPAC[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
SMILESCOCc1ccc(C(=O)OC(C)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C17H17F2NO5S/c1-10(24-16(22)14-8-5-12(25-14)9-23-2)15(21)20-11-3-6-13(7-4-11)26-17(18)19/h3-8,10,17H,9H2,1-2H3,(H,20,21)
InChIKeyFBZWRELUSMRFMV-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.92
Rot. Bonds8

About [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate

[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate (PubChem CID 42923648) has the molecular formula C17H17F2NO5S and a molecular weight of 385.39 g/mol. Its IUPAC name is [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
PubChem CID42923648
Molecular FormulaC17H17F2NO5S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
SMILESCOCc1ccc(C(=O)OC(C)C(=O)Nc2ccc(SC(F)F)cc2)o1
InChIInChI=1S/C17H17F2NO5S/c1-10(24-16(22)14-8-5-12(25-14)9-23-2)15(21)20-11-3-6-13(7-4-11)26-17(18)19/h3-8,10,17H,9H2,1-2H3,(H,20,21)
InChIKeyFBZWRELUSMRFMV-UHFFFAOYSA-N
XLogP3.92
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737141
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893043
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954703
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9382977
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893045
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959325
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3677015
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765
(1-anilino-1-oxopropan-2-yl) 5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
CID 47019047
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433

Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
The IUPAC name of [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate (CID 42923648) is [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
The canonical SMILES for [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate is COCc1ccc(C(=O)OC(C)C(=O)Nc2ccc(SC(F)F)cc2)o1.
What is the InChIKey of [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
The InChIKey is FBZWRELUSMRFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S/c1-10(24-16(22)14-8-5-12(25-14)9-23-2)15(21)20-11-3-6-13(7-4-11)26-17(18)19/h3-8,10,17H,9H2,1-2H3,(H,20,21).
What are the key properties of [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate?
[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 42923648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).