[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

C20H24N2O5S — CID 9068493

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-21-19(23)15(4)27-20(24)16-7-9-17(10-8-16)22-28(25,26)18-11-6-13(2)14(3)12-18/h6-12,15,22H,5H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyMHMLJOOOORJIDP-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.79
Rot. Bonds7

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 9068493) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
PubChem CID9068493
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2O5S/c1-5-21-19(23)15(4)27-20(24)16-7-9-17(10-8-16)22-28(25,26)18-11-6-13(2)14(3)12-18/h6-12,15,22H,5H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyMHMLJOOOORJIDP-HNNXBMFYSA-N
XLogP2.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601559
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601561
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 9068373
4-[(3,4-dimethylphenyl)sulfonylamino]-N-ethylbenzamide
CID 51163080
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 9068332
propan-2-yl 2-[[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]amino]acetate
CID 56536549
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2372389
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 7247773
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (CID 9068493) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is CCNC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is MHMLJOOOORJIDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-21-19(23)15(4)27-20(24)16-7-9-17(10-8-16)22-28(25,26)18-11-6-13(2)14(3)12-18/h6-12,15,22H,5H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 9068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).