3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine

C18H22N2O3S — CID 129430032

IUPAC3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@H](C)C[C@H]1c1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-13-6-7-17(23-3)18(10-13)24(21,22)20-12-14(2)9-16(20)15-5-4-8-19-11-15/h4-8,10-11,14,16H,9,12H2,1-3H3/t14-,16+/m1/s1
InChIKeyCSKFNYTUMKSYLX-ZBFHGGJFSA-N
MW346.45 g/mol
LogP3.17
Rot. Bonds4

About 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine

3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine (PubChem CID 129430032) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine
PubChem CID129430032
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@H](C)C[C@H]1c1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-13-6-7-17(23-3)18(10-13)24(21,22)20-12-14(2)9-16(20)15-5-4-8-19-11-15/h4-8,10-11,14,16H,9,12H2,1-3H3/t14-,16+/m1/s1
InChIKeyCSKFNYTUMKSYLX-ZBFHGGJFSA-N
XLogP3.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine (CID 129430032) is 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine is COc1ccc(C)cc1S(=O)(=O)N1C[C@H](C)C[C@H]1c1cccnc1.
What is the InChIKey of 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine?
The InChIKey is CSKFNYTUMKSYLX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-6-7-17(23-3)18(10-13)24(21,22)20-12-14(2)9-16(20)15-5-4-8-19-11-15/h4-8,10-11,14,16H,9,12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine?
3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine has a molecular weight of 346.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 129430032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).