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

C21H26N2O5S — CID 8601561

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-22-20(24)16(4)28-21(25)18-9-7-17(8-10-18)13-23-29(26,27)19-11-6-14(2)15(3)12-19/h6-12,16,23H,5,13H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyCEEHGLNAQSNCIF-INIZCTEOSA-N
MW418.52 g/mol
LogP2.46
Rot. Bonds8

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

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 8601561) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
PubChem CID8601561
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-22-20(24)16(4)28-21(25)18-9-7-17(8-10-18)13-23-29(26,27)19-11-6-14(2)15(3)12-19/h6-12,16,23H,5,13H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyCEEHGLNAQSNCIF-INIZCTEOSA-N
XLogP2.46
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]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]benzoate
CID 9068493
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8641565
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 7898094
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 9068373
N-[(4-chlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680628
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954782
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 46794148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate (CID 8601561) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate is CCNC(=O)[C@H](C)OC(=O)c1ccc(CNS(=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]methyl]benzoate?
The InChIKey is CEEHGLNAQSNCIF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-22-20(24)16(4)28-21(25)18-9-7-17(8-10-18)13-23-29(26,27)19-11-6-14(2)15(3)12-19/h6-12,16,23H,5,13H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.46, 8 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]methyl]benzoate is sourced from PubChem (CID 8601561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).