[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate

C21H22N2O5S — CID 9382925

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(CS(=O)(=O)CC#N)cc2)c1
InChIInChI=1S/C21H22N2O5S/c1-14-4-5-15(2)19(12-14)23-20(24)16(3)28-21(25)18-8-6-17(7-9-18)13-29(26,27)11-10-22/h4-9,12,16H,11,13H2,1-3H3,(H,23,24)/t16-/m1/s1
InChIKeyXDQSQRIXASGMBM-MRXNPFEDSA-N
MW414.48 g/mol
LogP2.93
Rot. Bonds7

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate (PubChem CID 9382925) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
PubChem CID9382925
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(CS(=O)(=O)CC#N)cc2)c1
InChIInChI=1S/C21H22N2O5S/c1-14-4-5-15(2)19(12-14)23-20(24)16(3)28-21(25)18-8-6-17(7-9-18)13-29(26,27)11-10-22/h4-9,12,16H,11,13H2,1-3H3,(H,23,24)/t16-/m1/s1
InChIKeyXDQSQRIXASGMBM-MRXNPFEDSA-N
XLogP2.93
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382937
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382932
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 51934673
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate (CID 9382925) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(CS(=O)(=O)CC#N)cc2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
The InChIKey is XDQSQRIXASGMBM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-14-4-5-15(2)19(12-14)23-20(24)16(3)28-21(25)18-8-6-17(7-9-18)13-29(26,27)11-10-22/h4-9,12,16H,11,13H2,1-3H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate has a molecular weight of 414.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate is sourced from PubChem (CID 9382925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).