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

C17H15ClFNO5S — CID 8976552

IUPAC[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H15ClFNO5S/c1-10(16(21)20-14-8-7-11(18)9-13(14)19)25-17(22)12-5-3-4-6-15(12)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyOAAONMCQKVMLMT-SNVBAGLBSA-N
MW399.83 g/mol
LogP3.07
Rot. Bonds5

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

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 8976552) has the molecular formula C17H15ClFNO5S and a molecular weight of 399.83 g/mol. Its IUPAC name is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID8976552
Molecular FormulaC17H15ClFNO5S
Molecular Weight399.83 g/mol
Exact Mass399.03
IUPAC Name[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H15ClFNO5S/c1-10(16(21)20-14-8-7-11(18)9-13(14)19)25-17(22)12-5-3-4-6-15(12)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1
InChIKeyOAAONMCQKVMLMT-SNVBAGLBSA-N
XLogP3.07
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577906
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442370
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 8976552) is [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is OAAONMCQKVMLMT-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15ClFNO5S/c1-10(16(21)20-14-8-7-11(18)9-13(14)19)25-17(22)12-5-3-4-6-15(12)26(2,23)24/h3-10H,1-2H3,(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 399.83 g/mol, XLogP of 3.07, 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-methylsulfonylbenzoate is sourced from PubChem (CID 8976552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).