5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine

C18H18N2O2S — CID 21221476

IUPAC5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
SMILESCc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)nc1
InChIInChI=1S/C18H18N2O2S/c1-13-4-11-18(19-12-13)20-14(2)5-10-17(20)15-6-8-16(9-7-15)23(3,21)22/h4-12H,1-3H3
InChIKeyQHYGVEKUKCOIJD-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.56
Rot. Bonds3

About 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine

5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine (PubChem CID 21221476) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine.

Molecular Properties

Compound Name5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
PubChem CID21221476
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
SMILESCc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)nc1
InChIInChI=1S/C18H18N2O2S/c1-13-4-11-18(19-12-13)20-14(2)5-10-17(20)15-6-8-16(9-7-15)23(3,21)22/h4-12H,1-3H3
InChIKeyQHYGVEKUKCOIJD-UHFFFAOYSA-N
XLogP3.56
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
The IUPAC name of 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine (CID 21221476) is 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine.
What is the SMILES notation for 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
The canonical SMILES for 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine is Cc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)nc1.
What is the InChIKey of 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
The InChIKey is QHYGVEKUKCOIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-4-11-18(19-12-13)20-14(2)5-10-17(20)15-6-8-16(9-7-15)23(3,21)22/h4-12H,1-3H3.
What are the key properties of 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine has a molecular weight of 326.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine is sourced from PubChem (CID 21221476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).