ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate

C15H17NO4S — CID 135087133

IUPACethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
SMILESC=CCN(C#CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-4-11-16(12-10-15(17)20-5-2)21(18,19)14-8-6-13(3)7-9-14/h4,6-9H,1,5,11H2,2-3H3
InChIKeyMGLJDSYCVIWCRR-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.70
Rot. Bonds5

About ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate

ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate (PubChem CID 135087133) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
PubChem CID135087133
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Nameethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
SMILESC=CCN(C#CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-4-11-16(12-10-15(17)20-5-2)21(18,19)14-8-6-13(3)7-9-14/h4,6-9H,1,5,11H2,2-3H3
InChIKeyMGLJDSYCVIWCRR-UHFFFAOYSA-N
XLogP1.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
CID 11429139
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N-[(1R,2R)-2-chloro-1-ethoxy-3-hydroxypropyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135064477
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
N-[(1E,3E)-1,4-diiodo-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]buta-1,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102357733

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate?
The IUPAC name of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate (CID 135087133) is ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate is C=CCN(C#CC(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate?
The InChIKey is MGLJDSYCVIWCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-4-11-16(12-10-15(17)20-5-2)21(18,19)14-8-6-13(3)7-9-14/h4,6-9H,1,5,11H2,2-3H3.
What are the key properties of ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate?
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate has a molecular weight of 307.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate is sourced from PubChem (CID 135087133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).