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

C18H17ClFNO5S — CID 8856291

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5S/c1-3-27(24,25)16-7-5-4-6-13(16)18(23)26-11(2)17(22)21-15-9-8-12(20)10-14(15)19/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyVPNPTUOMVSUMDZ-NSHDSACASA-N
MW413.85 g/mol
LogP3.46
Rot. Bonds6

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

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 8856291) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID8856291
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5S/c1-3-27(24,25)16-7-5-4-6-13(16)18(23)26-11(2)17(22)21-15-9-8-12(20)10-14(15)19/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyVPNPTUOMVSUMDZ-NSHDSACASA-N
XLogP3.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55385400
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307903
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307942
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539374

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 8856291) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is VPNPTUOMVSUMDZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-3-27(24,25)16-7-5-4-6-13(16)18(23)26-11(2)17(22)21-15-9-8-12(20)10-14(15)19/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 413.85 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8856291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).