[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate

C20H22ClN3O6S — CID 43001129

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-4-22-20(27)23-18(25)13(3)30-19(26)16-11-15(8-9-17(16)21)31(28,29)24-14-7-5-6-12(2)10-14/h5-11,13,24H,4H2,1-3H3,(H2,22,23,25,27)
InChIKeyNDMJRHVXIIIHSG-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.84
Rot. Bonds7

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 43001129) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID43001129
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-4-22-20(27)23-18(25)13(3)30-19(26)16-11-15(8-9-17(16)21)31(28,29)24-14-7-5-6-12(2)10-14/h5-11,13,24H,4H2,1-3H3,(H2,22,23,25,27)
InChIKeyNDMJRHVXIIIHSG-UHFFFAOYSA-N
XLogP2.84
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42997618
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577290
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2631471
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 4686957
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 6921137
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
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2-chloro-N-(3-methylphenyl)-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 1310313
2-chloro-N-(1-methoxypropan-2-yl)-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 18161222
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 43001129) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1Cl.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is NDMJRHVXIIIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-4-22-20(27)23-18(25)13(3)30-19(26)16-11-15(8-9-17(16)21)31(28,29)24-14-7-5-6-12(2)10-14/h5-11,13,24H,4H2,1-3H3,(H2,22,23,25,27).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 467.93 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 43001129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).