[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate

C21H25N3O6S — CID 2579679

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1
InChIInChI=1S/C21H25N3O6S/c1-4-22-21(27)23-19(25)15(3)30-20(26)16-10-9-13-18(14-16)31(28,29)24(5-2)17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3,(H2,22,23,25,27)/t15-/m1/s1
InChIKeyXWARTZGLRZXIAU-OAHLLOKOSA-N
MW447.51 g/mol
LogP2.29
Rot. Bonds8

About [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2579679) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2579679
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1
InChIInChI=1S/C21H25N3O6S/c1-4-22-21(27)23-19(25)15(3)30-20(26)16-10-9-13-18(14-16)31(28,29)24(5-2)17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3,(H2,22,23,25,27)/t15-/m1/s1
InChIKeyXWARTZGLRZXIAU-OAHLLOKOSA-N
XLogP2.29
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609316
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 3919697
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 4841740
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 46791176
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate (CID 2579679) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N(CC)c2ccccc2)c1.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is XWARTZGLRZXIAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-22-21(27)23-19(25)15(3)30-20(26)16-10-9-13-18(14-16)31(28,29)24(5-2)17-11-7-6-8-12-17/h6-15H,4-5H2,1-3H3,(H2,22,23,25,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2579679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).