ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

C18H23NO5S — CID 71490480

IUPACethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCCOC(=O)C#CCN(CC1OC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO5S/c1-5-23-17(20)7-6-12-19(13-16-18(3,4)24-16)25(21,22)15-10-8-14(2)9-11-15/h8-11,16H,5,12-13H2,1-4H3
InChIKeyQAAGWNYKZQUUSA-UHFFFAOYSA-N
MW365.45 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 71490480) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
PubChem CID71490480
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Nameethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCCOC(=O)C#CCN(CC1OC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO5S/c1-5-23-17(20)7-6-12-19(13-16-18(3,4)24-16)25(21,22)15-10-8-14(2)9-11-15/h8-11,16H,5,12-13H2,1-4H3
InChIKeyQAAGWNYKZQUUSA-UHFFFAOYSA-N
XLogP1.73
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.73
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'}

Analyze ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate with MolForge

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Related Compounds

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
N,N-Diglycidyl-p-toluenesulfonamide
CID 112534
Tert-butyl 2-(n-(1-cyclopropylprop-2-ynyl)-4-(trifluoromethyl)phenylsulfonamido)acetate
CID 89292562
Butan-2-yl 2-[1-cyclopropylprop-2-ynyl-[4-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 140148678
[Allyl-(toluene-4-sulfonyl)-amino]-acetic acid, methyl ester
CID 581851
Tert-butyl 1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10732773
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-ynoate
CID 10860575
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]pent-4-enoate
CID 10893030
N-p-toluenesulfonylaziridine-(2S)-carboxylic acid tert-butyl ester
CID 10924471
Methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11256523
methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11302105
Ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 71490480) is ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is CCOC(=O)C#CCN(CC1OC1(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is QAAGWNYKZQUUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-5-23-17(20)7-6-12-19(13-16-18(3,4)24-16)25(21,22)15-10-8-14(2)9-11-15/h8-11,16H,5,12-13H2,1-4H3.
What are the key properties of ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 365.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,3-dimethyloxiran-2-yl)methyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 71490480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).