methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate

C12H16N2O5S — CID 174899079

IUPACmethyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)CCNC(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H16N2O5S/c1-9-5-3-4-6-10(9)20(17,18)14-12(16)13-8-7-11(15)19-2/h3-6H,7-8H2,1-2H3,(H2,13,14,16)
InChIKeyWURKKQLWYGPIIJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.55
Rot. Bonds5

About methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate

methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate (PubChem CID 174899079) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate
PubChem CID174899079
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate
SMILESCOC(=O)CCNC(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H16N2O5S/c1-9-5-3-4-6-10(9)20(17,18)14-12(16)13-8-7-11(15)19-2/h3-6H,7-8H2,1-2H3,(H2,13,14,16)
InChIKeyWURKKQLWYGPIIJ-UHFFFAOYSA-N
XLogP0.55
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[(2-aminophenyl)sulfonylamino]propanoate
CID 43665938
(2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid
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cyclobutane;(2-methylphenyl)sulfonylurea
CID 20975377
(2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate?
The IUPAC name of methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate (CID 174899079) is methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate?
The canonical SMILES for methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate is COC(=O)CCNC(=O)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate?
The InChIKey is WURKKQLWYGPIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-5-3-4-6-10(9)20(17,18)14-12(16)13-8-7-11(15)19-2/h3-6H,7-8H2,1-2H3,(H2,13,14,16).
What are the key properties of methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate?
methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate has a molecular weight of 300.34 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoate is sourced from PubChem (CID 174899079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).