4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C21H18BrN3O2S — CID 124583955

IUPAC4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C(/C#N)c2cccc(Br)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H18BrN3O2S/c1-14-10-17(11-18(13-23)16-4-3-5-19(22)12-16)15(2)25(14)20-6-8-21(9-7-20)28(24,26)27/h3-12H,1-2H3,(H2,24,26,27)/b18-11-
InChIKeyBMKJDSKNOKUETJ-WQRHYEAKSA-N
MW456.37 g/mol
LogP4.57
Rot. Bonds4

About 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 124583955) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID124583955
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(/C=C(/C#N)c2cccc(Br)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H18BrN3O2S/c1-14-10-17(11-18(13-23)16-4-3-5-19(22)12-16)15(2)25(14)20-6-8-21(9-7-20)28(24,26)27/h3-12H,1-2H3,(H2,24,26,27)/b18-11-
InChIKeyBMKJDSKNOKUETJ-WQRHYEAKSA-N
XLogP4.57
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
3-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3959421
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 45042604
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126246449
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 4845651
4-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25043484
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
ethyl 4-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126224032

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 124583955) is 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(/C=C(/C#N)c2cccc(Br)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is BMKJDSKNOKUETJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-14-10-17(11-18(13-23)16-4-3-5-19(22)12-16)15(2)25(14)20-6-8-21(9-7-20)28(24,26)27/h3-12H,1-2H3,(H2,24,26,27)/b18-11-.
What are the key properties of 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 456.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 124583955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).