ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

C18H23NO4S — CID 102296446

IUPACethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCCOC(=O)C#CCN(CC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-5-23-18(20)7-6-13-19(14-12-15(2)3)24(21,22)17-10-8-16(4)9-11-17/h8-12H,5,13-14H2,1-4H3
InChIKeyJBIQMUNOBZLPGO-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.52
Rot. Bonds6

About ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate

ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 102296446) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
PubChem CID102296446
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nameethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
SMILESCCOC(=O)C#CCN(CC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H23NO4S/c1-5-23-18(20)7-6-13-19(14-12-15(2)3)24(21,22)17-10-8-16(4)9-11-17/h8-12H,5,13-14H2,1-4H3
InChIKeyJBIQMUNOBZLPGO-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 102296446) is ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is CCOC(=O)C#CCN(CC=C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is JBIQMUNOBZLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-5-23-18(20)7-6-13-19(14-12-15(2)3)24(21,22)17-10-8-16(4)9-11-17/h8-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate?
ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 349.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 102296446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).