[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate

C20H23N3O6S — CID 2577637

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H23N3O6S/c1-4-21-20(26)22-18(24)14(2)29-19(25)15-9-8-12-17(13-15)30(27,28)23(3)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H2,21,22,24,26)/t14-/m0/s1
InChIKeyWIXQJQVUVFZYJH-AWEZNQCLSA-N
MW433.49 g/mol
LogP1.90
Rot. Bonds7

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577637) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2577637
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H23N3O6S/c1-4-21-20(26)22-18(24)14(2)29-19(25)15-9-8-12-17(13-15)30(27,28)23(3)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H2,21,22,24,26)/t14-/m0/s1
InChIKeyWIXQJQVUVFZYJH-AWEZNQCLSA-N
XLogP1.90
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 3919697
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 46668615
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609316
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2577637) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is WIXQJQVUVFZYJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-4-21-20(26)22-18(24)14(2)29-19(25)15-9-8-12-17(13-15)30(27,28)23(3)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H2,21,22,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 433.49 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).