4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine

C23H19ClN2O2S — CID 141307355

IUPAC4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine
SMILESCc1[nH]c(-c2ccnc(Cl)c2)cc1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O2S/c1-16-19(14-21(26-16)17-11-12-25-23(24)15-17)13-18-7-5-6-10-22(18)29(27,28)20-8-3-2-4-9-20/h2-12,14-15,26H,13H2,1H3
InChIKeyRJACTLQZYQQOCV-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.46
Rot. Bonds5

About 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine

4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine (PubChem CID 141307355) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine.

Molecular Properties

Compound Name4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine
PubChem CID141307355
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine
SMILESCc1[nH]c(-c2ccnc(Cl)c2)cc1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19ClN2O2S/c1-16-19(14-21(26-16)17-11-12-25-23(24)15-17)13-18-7-5-6-10-22(18)29(27,28)20-8-3-2-4-9-20/h2-12,14-15,26H,13H2,1H3
InChIKeyRJACTLQZYQQOCV-UHFFFAOYSA-N
XLogP5.46
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine?
The IUPAC name of 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine (CID 141307355) is 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine.
What is the SMILES notation for 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine?
The canonical SMILES for 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine is Cc1[nH]c(-c2ccnc(Cl)c2)cc1Cc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine?
The InChIKey is RJACTLQZYQQOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-16-19(14-21(26-16)17-11-12-25-23(24)15-17)13-18-7-5-6-10-22(18)29(27,28)20-8-3-2-4-9-20/h2-12,14-15,26H,13H2,1H3.
What are the key properties of 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine?
4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine has a molecular weight of 422.94 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-1H-pyrrol-2-yl]-2-chloropyridine is sourced from PubChem (CID 141307355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).