[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate

C18H18ClN3O6S — CID 43001109

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H18ClN3O6S/c1-11(16(23)21-18(25)20-2)28-17(24)12-5-3-8-15(9-12)29(26,27)22-14-7-4-6-13(19)10-14/h3-11,22H,1-2H3,(H2,20,21,23,25)
InChIKeyIFUSJAQLVVXUAM-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.14
Rot. Bonds6

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate (PubChem CID 43001109) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
PubChem CID43001109
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H18ClN3O6S/c1-11(16(23)21-18(25)20-2)28-17(24)12-5-3-8-15(9-12)29(26,27)22-14-7-4-6-13(19)10-14/h3-11,22H,1-2H3,(H2,20,21,23,25)
InChIKeyIFUSJAQLVVXUAM-UHFFFAOYSA-N
XLogP2.14
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 24587838
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605666
3-[(3-chlorophenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498991
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
CID 16519856
[(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
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 3-(methylsulfamoyl)benzoate
CID 42968876
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 3-[(2,4-dimethylphenyl)sulfamoyl]benzoate
CID 9068187

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate (CID 43001109) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate is CNC(=O)NC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
The InChIKey is IFUSJAQLVVXUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-11(16(23)21-18(25)20-2)28-17(24)12-5-3-8-15(9-12)29(26,27)22-14-7-4-6-13(19)10-14/h3-11,22H,1-2H3,(H2,20,21,23,25).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate has a molecular weight of 439.88 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 43001109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).