[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

C20H23NO5S — CID 8974758

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C20H23NO5S/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)26-20(23)17-10-6-9-16(11-17)12-27(4,24)25/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyOQZRWUPYIYLAEZ-HNNXBMFYSA-N
MW389.47 g/mol
LogP3.03
Rot. Bonds6

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8974758) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8974758
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C20H23NO5S/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)26-20(23)17-10-6-9-16(11-17)12-27(4,24)25/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyOQZRWUPYIYLAEZ-HNNXBMFYSA-N
XLogP3.03
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55393607
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497357
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974519
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (CID 8974758) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is Cc1cccc(C)c1NC(=O)[C@H](C)OC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is OQZRWUPYIYLAEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-13-7-5-8-14(2)18(13)21-19(22)15(3)26-20(23)17-10-6-9-16(11-17)12-27(4,24)25/h5-11,15H,12H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 389.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8974758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).