[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate

C26H20N4O3S — CID 87996725

IUPAC[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(OS(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C26H20N4O3S/c1-18-24(15-28)26(22-11-8-20(14-27)9-12-22)19(2)30(18)17-21-10-13-25(29-16-21)33-34(31,32)23-6-4-3-5-7-23/h3-13,16H,17H2,1-2H3
InChIKeyUPQWMSUBBLLMGV-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.73
Rot. Bonds6

About [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate

[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate (PubChem CID 87996725) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate.

Molecular Properties

Compound Name[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
PubChem CID87996725
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(OS(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C26H20N4O3S/c1-18-24(15-28)26(22-11-8-20(14-27)9-12-22)19(2)30(18)17-21-10-13-25(29-16-21)33-34(31,32)23-6-4-3-5-7-23/h3-13,16H,17H2,1-2H3
InChIKeyUPQWMSUBBLLMGV-UHFFFAOYSA-N
XLogP4.73
TPSA108.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate with MolForge

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Related Compounds

but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
CID 142260889
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile;hydrobromide
CID 24782484
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
CID 86621758
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
CID 24784198
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
CID 69417084
methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate
CID 69418787
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
CID 110504371
(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678

Frequently Asked Questions

What is the IUPAC name of [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate?
The IUPAC name of [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate (CID 87996725) is [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate.
What is the SMILES notation for [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate?
The canonical SMILES for [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(OS(=O)(=O)c2ccccc2)nc1.
What is the InChIKey of [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate?
The InChIKey is UPQWMSUBBLLMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3S/c1-18-24(15-28)26(22-11-8-20(14-27)9-12-22)19(2)30(18)17-21-10-13-25(29-16-21)33-34(31,32)23-6-4-3-5-7-23/h3-13,16H,17H2,1-2H3.
What are the key properties of [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate?
[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate has a molecular weight of 468.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate is sourced from PubChem (CID 87996725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).