4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C21H19N3O2S — CID 25040517

IUPAC4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C=C(C#N)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-15-12-18(13-19(14-22)17-6-4-3-5-7-17)16(2)24(15)20-8-10-21(11-9-20)27(23,25)26/h3-13H,1-2H3,(H2,23,25,26)
InChIKeySZCRNDOZEXTZGS-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.81
Rot. Bonds4

About 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 25040517) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID25040517
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1cc(C=C(C#N)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19N3O2S/c1-15-12-18(13-19(14-22)17-6-4-3-5-7-17)16(2)24(15)20-8-10-21(11-9-20)27(23,25)26/h3-13H,1-2H3,(H2,23,25,26)
InChIKeySZCRNDOZEXTZGS-UHFFFAOYSA-N
XLogP3.81
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.81
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-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 124583955
(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-(4-methylphenyl)prop-2-enenitrile
CID 21374782
(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-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 45042604
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
4-[(E)-1-cyano-2-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethenyl]benzoate
CID 7372237

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 25040517) is 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1cc(C=C(C#N)c2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is SZCRNDOZEXTZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-12-18(13-19(14-22)17-6-4-3-5-7-17)16(2)24(15)20-8-10-21(11-9-20)27(23,25)26/h3-13H,1-2H3,(H2,23,25,26).
What are the key properties of 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25040517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).