3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine

C20H33NO4S2 — CID 172620574

IUPAC3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine
SMILESCC(C)CCN1CC(C)C(COc2ccc(S(=O)CCS(C)(=O)=O)cc2)C1
InChIInChI=1S/C20H33NO4S2/c1-16(2)9-10-21-13-17(3)18(14-21)15-25-19-5-7-20(8-6-19)26(22)11-12-27(4,23)24/h5-8,16-18H,9-15H2,1-4H3
InChIKeyKBLILDUUNUREDG-UHFFFAOYSA-N
MW415.62 g/mol
LogP2.83
Rot. Bonds10

About 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine

3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine (PubChem CID 172620574) has the molecular formula C20H33NO4S2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine
PubChem CID172620574
Molecular FormulaC20H33NO4S2
Molecular Weight415.62 g/mol
Exact Mass415.19
IUPAC Name3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine
SMILESCC(C)CCN1CC(C)C(COc2ccc(S(=O)CCS(C)(=O)=O)cc2)C1
InChIInChI=1S/C20H33NO4S2/c1-16(2)9-10-21-13-17(3)18(14-21)15-25-19-5-7-20(8-6-19)26(22)11-12-27(4,23)24/h5-8,16-18H,9-15H2,1-4H3
InChIKeyKBLILDUUNUREDG-UHFFFAOYSA-N
XLogP2.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine (CID 172620574) is 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine is CC(C)CCN1CC(C)C(COc2ccc(S(=O)CCS(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine?
The InChIKey is KBLILDUUNUREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S2/c1-16(2)9-10-21-13-17(3)18(14-21)15-25-19-5-7-20(8-6-19)26(22)11-12-27(4,23)24/h5-8,16-18H,9-15H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine?
3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine has a molecular weight of 415.62 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutyl)-4-[[4-(2-methylsulfonylethylsulfinyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 172620574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).