4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine

C17H16N2O2S — CID 21221443

IUPAC4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
SMILESCc1ccncc1-n1cccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-9-10-18-12-17(13)19-11-3-4-16(19)14-5-7-15(8-6-14)22(2,20)21/h3-12H,1-2H3
InChIKeyOOWRXIOTWKSJHO-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.25
Rot. Bonds3

About 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine

4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine (PubChem CID 21221443) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine.

Molecular Properties

Compound Name4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
PubChem CID21221443
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine
SMILESCc1ccncc1-n1cccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-9-10-18-12-17(13)19-11-3-4-16(19)14-5-7-15(8-6-14)22(2,20)21/h3-12H,1-2H3
InChIKeyOOWRXIOTWKSJHO-UHFFFAOYSA-N
XLogP3.25
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
The IUPAC name of 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine (CID 21221443) is 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine.
What is the SMILES notation for 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
The canonical SMILES for 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine is Cc1ccncc1-n1cccc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
The InChIKey is OOWRXIOTWKSJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-13-9-10-18-12-17(13)19-11-3-4-16(19)14-5-7-15(8-6-14)22(2,20)21/h3-12H,1-2H3.
What are the key properties of 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine?
4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine has a molecular weight of 312.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]pyridine is sourced from PubChem (CID 21221443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).