4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine

C18H22N2O2S — CID 1488730

IUPAC4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine
SMILESCc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCC2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-6-8-16(9-7-13)23(21,22)17-14(2)12-15(3)19-18(17)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyXTLCWLVYOSMROX-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.44
Rot. Bonds3

About 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine

4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine (PubChem CID 1488730) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine.

Molecular Properties

Compound Name4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine
PubChem CID1488730
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine
SMILESCc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCC2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-6-8-16(9-7-13)23(21,22)17-14(2)12-15(3)19-18(17)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyXTLCWLVYOSMROX-UHFFFAOYSA-N
XLogP3.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine?
The IUPAC name of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine (CID 1488730) is 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine.
What is the SMILES notation for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine?
The canonical SMILES for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine is Cc1ccc(S(=O)(=O)c2c(C)cc(C)nc2N2CCCC2)cc1.
What is the InChIKey of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine?
The InChIKey is XTLCWLVYOSMROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-6-8-16(9-7-13)23(21,22)17-14(2)12-15(3)19-18(17)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine?
4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine has a molecular weight of 330.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-(4-methylphenyl)sulfonyl-2-pyrrolidin-1-ylpyridine is sourced from PubChem (CID 1488730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).