[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

C24H21BrN4O5S — CID 4845651

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O5S/c1-15-10-17(16(2)29(15)21-8-6-19(25)7-9-21)11-18(13-26)24(31)34-14-23(30)28-20-4-3-5-22(12-20)35(27,32)33/h3-12H,14H2,1-2H3,(H,28,30)(H2,27,32,33)
InChIKeyBGGUPIUSBUZEGH-UHFFFAOYSA-N
MW557.43 g/mol
LogP3.59
Rot. Bonds7

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (PubChem CID 4845651) has the molecular formula C24H21BrN4O5S and a molecular weight of 557.43 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
PubChem CID4845651
Molecular FormulaC24H21BrN4O5S
Molecular Weight557.43 g/mol
Exact Mass556.04
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O5S/c1-15-10-17(16(2)29(15)21-8-6-19(25)7-9-21)11-18(13-26)24(31)34-14-23(30)28-20-4-3-5-22(12-20)35(27,32)33/h3-12H,14H2,1-2H3,(H,28,30)(H2,27,32,33)
InChIKeyBGGUPIUSBUZEGH-UHFFFAOYSA-N
XLogP3.59
TPSA144.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 45042604
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 16510274
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24674454
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
[2-(tert-butylamino)-2-oxoethyl] 3-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4876552
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 124583955
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate (CID 4845651) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is Cc1cc(C=C(C#N)C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is BGGUPIUSBUZEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O5S/c1-15-10-17(16(2)29(15)21-8-6-19(25)7-9-21)11-18(13-26)24(31)34-14-23(30)28-20-4-3-5-22(12-20)35(27,32)33/h3-12H,14H2,1-2H3,(H,28,30)(H2,27,32,33).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 557.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4845651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).