[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate

C18H17ClFNO5S — CID 8577906

IUPAC[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFNO5S/c1-10-4-6-13(27(3,24)25)9-14(10)18(23)26-11(2)17(22)21-16-7-5-12(19)8-15(16)20/h4-9,11H,1-3H3,(H,21,22)/t11-/m1/s1
InChIKeyLZYQXJMLJVMCCW-LLVKDONJSA-N
MW413.85 g/mol
LogP3.38
Rot. Bonds5

About [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 8577906) has the molecular formula C18H17ClFNO5S and a molecular weight of 413.85 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID8577906
Molecular FormulaC18H17ClFNO5S
Molecular Weight413.85 g/mol
Exact Mass413.05
IUPAC Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFNO5S/c1-10-4-6-13(27(3,24)25)9-14(10)18(23)26-11(2)17(22)21-16-7-5-12(19)8-15(16)20/h4-9,11H,1-3H3,(H,21,22)/t11-/m1/s1
InChIKeyLZYQXJMLJVMCCW-LLVKDONJSA-N
XLogP3.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.38
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] 2-methyl-5-methylsulfonylbenzoate
CID 7849601
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679283
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984974
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate (CID 8577906) is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is LZYQXJMLJVMCCW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClFNO5S/c1-10-4-6-13(27(3,24)25)9-14(10)18(23)26-11(2)17(22)21-16-7-5-12(19)8-15(16)20/h4-9,11H,1-3H3,(H,21,22)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate?
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 413.85 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 8577906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).