methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate

C14H19NO4S — CID 14958406

IUPACmethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
SMILESC=CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-4-10-15(11-9-14(16)19-3)20(17,18)13-7-5-12(2)6-8-13/h4-8H,1,9-11H2,2-3H3
InChIKeyLRKPTKQLAIYNDC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.73
Rot. Bonds7

About methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate

methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate (PubChem CID 14958406) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
PubChem CID14958406
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
SMILESC=CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-4-10-15(11-9-14(16)19-3)20(17,18)13-7-5-12(2)6-8-13/h4-8H,1,9-11H2,2-3H3
InChIKeyLRKPTKQLAIYNDC-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
50487-72-4
CID 351447
Ditolamide
CID 208847
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Methyl 2-(4-methylphenylsulfonamido)acetate
CID 562880
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
ethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359192
Methyl methyl((4-methylphenyl)sulfonyl)carbamate
CID 562882

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate (CID 14958406) is methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate is C=CCN(CCC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
The InChIKey is LRKPTKQLAIYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-10-15(11-9-14(16)19-3)20(17,18)13-7-5-12(2)6-8-13/h4-8H,1,9-11H2,2-3H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate?
methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate has a molecular weight of 297.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate is sourced from PubChem (CID 14958406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).