[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C19H21NO5S — CID 8976473

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H21NO5S/c1-12-9-10-16(13(2)11-12)20-18(21)14(3)25-19(22)15-7-5-6-8-17(15)26(4,23)24/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyFITOJMVZIQUCBL-AWEZNQCLSA-N
MW375.45 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 8976473) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID8976473
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H21NO5S/c1-12-9-10-16(13(2)11-12)20-18(21)14(3)25-19(22)15-7-5-6-8-17(15)26(4,23)24/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyFITOJMVZIQUCBL-AWEZNQCLSA-N
XLogP2.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate 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-(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
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 46619683
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 8976473) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2S(C)(=O)=O)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is FITOJMVZIQUCBL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12-9-10-16(13(2)11-12)20-18(21)14(3)25-19(22)15-7-5-6-8-17(15)26(4,23)24/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 8976473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).