[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C19H21N3O6S — CID 2604574

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)c2)cc1
InChIInChI=1S/C19H21N3O6S/c1-12-7-9-15(10-8-12)22(3)29(26,27)16-6-4-5-14(11-16)18(24)28-13(2)17(23)21-19(20)25/h4-11,13H,1-3H3,(H3,20,21,23,25)/t13-/m0/s1
InChIKeyYDMXUYZDMPXUIC-ZDUSSCGKSA-N
MW419.46 g/mol
LogP1.56
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2604574) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2604574
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)c2)cc1
InChIInChI=1S/C19H21N3O6S/c1-12-7-9-15(10-8-12)22(3)29(26,27)16-6-4-5-14(11-16)18(24)28-13(2)17(23)21-19(20)25/h4-11,13H,1-3H3,(H3,20,21,23,25)/t13-/m0/s1
InChIKeyYDMXUYZDMPXUIC-ZDUSSCGKSA-N
XLogP1.56
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 3563761
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604571
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604568
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2675190
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577281

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2604574) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)c2)cc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is YDMXUYZDMPXUIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-12-7-9-15(10-8-12)22(3)29(26,27)16-6-4-5-14(11-16)18(24)28-13(2)17(23)21-19(20)25/h4-11,13H,1-3H3,(H3,20,21,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 419.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2604574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).