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

C18H17ClFNO5S — CID 7752942

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5S/c1-11(17(22)21-16-8-7-14(20)9-15(16)19)26-18(23)13-5-3-12(4-6-13)10-27(2,24)25/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyVCQGAGFTLQBCTQ-NSHDSACASA-N
MW413.85 g/mol
LogP3.21
Rot. Bonds6

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

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752942) 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] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752942
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H17ClFNO5S/c1-11(17(22)21-16-8-7-14(20)9-15(16)19)26-18(23)13-5-3-12(4-6-13)10-27(2,24)25/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyVCQGAGFTLQBCTQ-NSHDSACASA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753052
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859879
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 7716976
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010358
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18277261
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7752942) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is C[C@H](OC(=O)c1ccc(CS(C)(=O)=O)cc1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is VCQGAGFTLQBCTQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-11(17(22)21-16-8-7-14(20)9-15(16)19)26-18(23)13-5-3-12(4-6-13)10-27(2,24)25/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 413.85 g/mol, XLogP of 3.21, 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] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).