methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate

C14H19NO4S — CID 10357281

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
SMILESC=CCN(C(C)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-5-10-15(12(3)14(16)19-4)20(17,18)13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3
InChIKeyCPGRAOCHLKZFPC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate

methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate (PubChem CID 10357281) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
PubChem CID10357281
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
SMILESC=CCN(C(C)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-5-10-15(12(3)14(16)19-4)20(17,18)13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3
InChIKeyCPGRAOCHLKZFPC-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-methylphenylsulfonamido)acetate
CID 230685
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
1-[(4-Methylphenyl)sulfonyl]-2-azetidinecarboxylic acid
CID 11834595
Methyl 2-(4-methylphenylsulfonamido)acetate
CID 562880
Methyl 1,4-bis[(4-methylphenyl)sulfonyl]piperazine-2-carboxylate
CID 3235736
Methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)acetate
CID 16060187
Ethyl 1,4-bis[(4-methylphenyl)sulfonyl]-2-piperazinecarboxylate
CID 2974596
3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester
CID 16746545
Methyl 2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)propanoate
CID 16746548
2-(Butanoyloxy)-N,N,N-trimethylethan-1-aminium 4-methylbenzene-1-sulfonate
CID 24189112
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 819500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate (CID 10357281) is methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate is C=CCN(C(C)C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The InChIKey is CPGRAOCHLKZFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-5-10-15(12(3)14(16)19-4)20(17,18)13-8-6-11(2)7-9-13/h5-9,12H,1,10H2,2-4H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate has a molecular weight of 297.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate is sourced from PubChem (CID 10357281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).