ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate

C16H19NO5S — CID 16757125

IUPACethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate
SMILESCCOC(=O)C#CCN(CC1CO1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-3-21-16(18)5-4-10-17(11-14-12-22-14)23(19,20)15-8-6-13(2)7-9-15/h6-9,14H,3,10-12H2,1-2H3
InChIKeyNYTAOZIIIOGBRT-UHFFFAOYSA-N
MW337.40 g/mol
LogP0.95
Rot. Bonds6

About ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate

ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate (PubChem CID 16757125) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate
PubChem CID16757125
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate
SMILESCCOC(=O)C#CCN(CC1CO1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO5S/c1-3-21-16(18)5-4-10-17(11-14-12-22-14)23(19,20)15-8-6-13(2)7-9-15/h6-9,14H,3,10-12H2,1-2H3
InChIKeyNYTAOZIIIOGBRT-UHFFFAOYSA-N
XLogP0.95
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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CID 581851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate?
The IUPAC name of ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate (CID 16757125) is ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate.
What is the SMILES notation for ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate?
The canonical SMILES for ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate is CCOC(=O)C#CCN(CC1CO1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate?
The InChIKey is NYTAOZIIIOGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-3-21-16(18)5-4-10-17(11-14-12-22-14)23(19,20)15-8-6-13(2)7-9-15/h6-9,14H,3,10-12H2,1-2H3.
What are the key properties of ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate?
ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate has a molecular weight of 337.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylphenyl)sulfonyl-(oxiran-2-ylmethyl)amino]but-2-ynoate is sourced from PubChem (CID 16757125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).