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

C13H17NO4S — CID 581851

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-9-14(10-13(15)18-3)19(16,17)12-7-5-11(2)6-8-12/h4-8H,1,9-10H2,2-3H3
InChIKeyZEFJUTBNRVUEET-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.34
Rot. Bonds6

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

methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 581851) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
PubChem CID581851
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-4-9-14(10-13(15)18-3)19(16,17)12-7-5-11(2)6-8-12/h4-8H,1,9-10H2,2-3H3
InChIKeyZEFJUTBNRVUEET-UHFFFAOYSA-N
XLogP1.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate (CID 581851) is methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is ZEFJUTBNRVUEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-9-14(10-13(15)18-3)19(16,17)12-7-5-11(2)6-8-12/h4-8H,1,9-10H2,2-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 283.35 g/mol, XLogP of 1.34, 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]acetate is sourced from PubChem (CID 581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).