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

C15H17NO4S — CID 101353324

IUPACmethyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
SMILESC=CCN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-4-11-16(12-5-6-15(17)20-3)21(18,19)14-9-7-13(2)8-10-14/h4,7-10H,1,11-12H2,2-3H3
InChIKeyWDCZYIGHFYVIPH-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.35
Rot. Bonds5

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

methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate (PubChem CID 101353324) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
PubChem CID101353324
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
SMILESC=CCN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO4S/c1-4-11-16(12-5-6-15(17)20-3)21(18,19)14-9-7-13(2)8-10-14/h4,7-10H,1,11-12H2,2-3H3
InChIKeyWDCZYIGHFYVIPH-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11256523
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102106182
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate?
The IUPAC name of methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate (CID 101353324) is methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate?
The canonical SMILES for methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate is C=CCN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate?
The InChIKey is WDCZYIGHFYVIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-4-11-16(12-5-6-15(17)20-3)21(18,19)14-9-7-13(2)8-10-14/h4,7-10H,1,11-12H2,2-3H3.
What are the key properties of methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate?
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate has a molecular weight of 307.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate is sourced from PubChem (CID 101353324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).