[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate

C15H20N2O5S — CID 8759577

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N2O5S/c1-11(2)9-15(19)22-10-14(18)17-8-7-12-3-5-13(6-4-12)23(16,20)21/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)(H2,16,20,21)
InChIKeyROYISMDXMOARSY-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.50
Rot. Bonds7

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate (PubChem CID 8759577) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
PubChem CID8759577
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N2O5S/c1-11(2)9-15(19)22-10-14(18)17-8-7-12-3-5-13(6-4-12)23(16,20)21/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)(H2,16,20,21)
InChIKeyROYISMDXMOARSY-UHFFFAOYSA-N
XLogP0.50
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 3-methylbut-2-enoate
CID 8760100
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42967486
trans-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019903
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29155171
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
2-(methanesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 112993993
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] furan-2-carboxylate
CID 7891668
5-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110297842
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40778059
4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 118707446

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate (CID 8759577) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate?
The InChIKey is ROYISMDXMOARSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-11(2)9-15(19)22-10-14(18)17-8-7-12-3-5-13(6-4-12)23(16,20)21/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)(H2,16,20,21).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate has a molecular weight of 340.40 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).