[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate

C18H16F3NO5S — CID 7753052

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO5S/c1-10(17(23)22-14-8-7-13(19)15(20)16(14)21)27-18(24)12-5-3-11(4-6-12)9-28(2,25)26/h3-8,10H,9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyOAHVEVCZEDMEPM-JTQLQIEISA-N
MW415.39 g/mol
LogP2.83
Rot. Bonds6

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753052) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753052
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H16F3NO5S/c1-10(17(23)22-14-8-7-13(19)15(20)16(14)21)27-18(24)12-5-3-11(4-6-12)9-28(2,25)26/h3-8,10H,9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyOAHVEVCZEDMEPM-JTQLQIEISA-N
XLogP2.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-formylbenzoate
CID 7966512
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833989
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7753052) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is C[C@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is OAHVEVCZEDMEPM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-10(17(23)22-14-8-7-13(19)15(20)16(14)21)27-18(24)12-5-3-11(4-6-12)9-28(2,25)26/h3-8,10H,9H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 415.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).