[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate

C17H15ClFNO3S — CID 8947907

IUPAC[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFNO3S/c1-11(17(22)20-12-7-8-15(19)14(18)9-12)23-16(21)10-24-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyBUXDFFFBNDKGHI-NSHDSACASA-N
MW367.83 g/mol
LogP4.14
Rot. Bonds6

About [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate (PubChem CID 8947907) has the molecular formula C17H15ClFNO3S and a molecular weight of 367.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
PubChem CID8947907
Molecular FormulaC17H15ClFNO3S
Molecular Weight367.83 g/mol
Exact Mass367.04
IUPAC Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H15ClFNO3S/c1-11(17(22)20-12-7-8-15(19)14(18)9-12)23-16(21)10-24-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyBUXDFFFBNDKGHI-NSHDSACASA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354993
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943860
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8948018
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8938470
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735978
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
The IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate (CID 8947907) is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
The canonical SMILES for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate is C[C@H](OC(=O)CSc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
The InChIKey is BUXDFFFBNDKGHI-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClFNO3S/c1-11(17(22)20-12-7-8-15(19)14(18)9-12)23-16(21)10-24-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate?
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate has a molecular weight of 367.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate is sourced from PubChem (CID 8947907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).