2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine

C22H23NO5S — CID 149160974

IUPAC2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine
SMILESCOc1cc(OC)c(C(c2ccccn2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C22H23NO5S/c1-15-8-10-17(11-9-15)29(24,25)22(18-7-5-6-12-23-18)21-19(27-3)13-16(26-2)14-20(21)28-4/h5-14,22H,1-4H3
InChIKeyVADUOYYGDQSGCF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.98
Rot. Bonds7

About 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine

2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine (PubChem CID 149160974) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine
PubChem CID149160974
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine
SMILESCOc1cc(OC)c(C(c2ccccn2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C22H23NO5S/c1-15-8-10-17(11-9-15)29(24,25)22(18-7-5-6-12-23-18)21-19(27-3)13-16(26-2)14-20(21)28-4/h5-14,22H,1-4H3
InChIKeyVADUOYYGDQSGCF-UHFFFAOYSA-N
XLogP3.98
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine (CID 149160974) is 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine is COc1cc(OC)c(C(c2ccccn2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine?
The InChIKey is VADUOYYGDQSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15-8-10-17(11-9-15)29(24,25)22(18-7-5-6-12-23-18)21-19(27-3)13-16(26-2)14-20(21)28-4/h5-14,22H,1-4H3.
What are the key properties of 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine?
2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine has a molecular weight of 413.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-(2,4,6-trimethoxyphenyl)methyl]pyridine is sourced from PubChem (CID 149160974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).