[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C18H18ClNO5S — CID 9307903

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-3-26(23,24)16-11-7-4-8-13(16)18(22)25-12(2)17(21)20-15-10-6-5-9-14(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyWIFNTQANESEGBW-LBPRGKRZSA-N
MW395.86 g/mol
LogP3.32
Rot. Bonds6

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 9307903) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID9307903
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-3-26(23,24)16-11-7-4-8-13(16)18(22)25-12(2)17(21)20-15-10-6-5-9-14(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyWIFNTQANESEGBW-LBPRGKRZSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55385400
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856291
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307958
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55423114
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857074
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307942
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfonylbenzoate
CID 9307981
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 9307903) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is WIFNTQANESEGBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-3-26(23,24)16-11-7-4-8-13(16)18(22)25-12(2)17(21)20-15-10-6-5-9-14(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 9307903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).