[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

C18H17F2NO3S — CID 8959454

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO3S/c1-3-25-16-7-5-4-6-13(16)18(23)24-11(2)17(22)21-12-8-9-14(19)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyXLOQXOMUTQKUJC-NSHDSACASA-N
MW365.40 g/mol
LogP4.26
Rot. Bonds6

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (PubChem CID 8959454) has the molecular formula C18H17F2NO3S and a molecular weight of 365.40 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
PubChem CID8959454
Molecular FormulaC18H17F2NO3S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO3S/c1-3-25-16-7-5-4-6-13(16)18(23)24-11(2)17(22)21-12-8-9-14(19)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyXLOQXOMUTQKUJC-NSHDSACASA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658426
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
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[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307942
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062263
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
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[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308447
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526512
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959463

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate (CID 8959454) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
The InChIKey is XLOQXOMUTQKUJC-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2NO3S/c1-3-25-16-7-5-4-6-13(16)18(23)24-11(2)17(22)21-12-8-9-14(19)15(20)10-12/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate has a molecular weight of 365.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate is sourced from PubChem (CID 8959454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).