[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate

C20H22ClN3O6S — CID 24587838

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O6S/c1-12(2)22-20(27)23-18(25)13(3)30-19(26)14-6-4-9-17(10-14)31(28,29)24-16-8-5-7-15(21)11-16/h4-13,24H,1-3H3,(H2,22,23,25,27)
InChIKeyRPQJNFKWRIASHW-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.92
Rot. Bonds7

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate (PubChem CID 24587838) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
PubChem CID24587838
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C20H22ClN3O6S/c1-12(2)22-20(27)23-18(25)13(3)30-19(26)14-6-4-9-17(10-14)31(28,29)24-16-8-5-7-15(21)11-16/h4-13,24H,1-3H3,(H2,22,23,25,27)
InChIKeyRPQJNFKWRIASHW-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 43001109
3-[(3-chlorophenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498991
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
CID 16519856
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 8644524
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55315584

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate (CID 24587838) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate is CC(C)NC(=O)NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
The InChIKey is RPQJNFKWRIASHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-12(2)22-20(27)23-18(25)13(3)30-19(26)14-6-4-9-17(10-14)31(28,29)24-16-8-5-7-15(21)11-16/h4-13,24H,1-3H3,(H2,22,23,25,27).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate has a molecular weight of 467.93 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 24587838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).