[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C16H22ClN3O7S — CID 46684950

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C16H22ClN3O7S/c1-9(2)18-16(23)19-14(21)10(3)27-15(22)11-6-7-12(17)13(8-11)28(24,25)20(4)26-5/h6-10H,1-5H3,(H2,18,19,21,23)
InChIKeyINLKNFIJVNZUPT-UHFFFAOYSA-N
MW435.89 g/mol
LogP1.30
Rot. Bonds7

About [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 46684950) has the molecular formula C16H22ClN3O7S and a molecular weight of 435.89 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID46684950
Molecular FormulaC16H22ClN3O7S
Molecular Weight435.89 g/mol
Exact Mass435.09
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC(=O)NC(C)C)ccc1Cl
InChIInChI=1S/C16H22ClN3O7S/c1-9(2)18-16(23)19-14(21)10(3)27-15(22)11-6-7-12(17)13(8-11)28(24,25)20(4)26-5/h6-10H,1-5H3,(H2,18,19,21,23)
InChIKeyINLKNFIJVNZUPT-UHFFFAOYSA-N
XLogP1.30
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722300
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738655
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2637819
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 98383221
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 46684950) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC(=O)NC(C)C)ccc1Cl.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is INLKNFIJVNZUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O7S/c1-9(2)18-16(23)19-14(21)10(3)27-15(22)11-6-7-12(17)13(8-11)28(24,25)20(4)26-5/h6-10H,1-5H3,(H2,18,19,21,23).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 435.89 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 46684950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).