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

C14H19NO4S — CID 11587455

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

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

ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 11587455) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
PubChem CID11587455
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO4S/c1-4-10-15(11-14(16)19-5-2)20(17,18)13-8-6-12(3)7-9-13/h4,6-9H,1,5,10-11H2,2-3H3
InChIKeyOSLLAJIHZGUOOK-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

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 2-[(3-chlorophenyl)sulfonyl-prop-2-enylamino]acetate
CID 78977818
ethyl 3-[4-[bis(prop-2-enyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097504
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
ethyl 2-[(1-methylimidazol-4-yl)sulfonyl-prop-2-enylamino]acetate
CID 78924674
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate (CID 11587455) is ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is OSLLAJIHZGUOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-10-15(11-14(16)19-5-2)20(17,18)13-8-6-12(3)7-9-13/h4,6-9H,1,5,10-11H2,2-3H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate?
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate 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 ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 11587455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).