3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine

C25H26N2O4S — CID 146419555

IUPAC3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C25H26N2O4S/c1-32(28,29)22-13-21(15-26-16-22)19-6-4-18(5-7-19)17-27-10-2-3-23(27)20-8-9-24-25(14-20)31-12-11-30-24/h4-9,13-16,23H,2-3,10-12,17H2,1H3/t23-/m1/s1
InChIKeyRRXMSPSYUOHZPY-HSZRJFAPSA-N
MW450.56 g/mol
LogP4.26
Rot. Bonds5

About 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine

3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine (PubChem CID 146419555) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
PubChem CID146419555
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C25H26N2O4S/c1-32(28,29)22-13-21(15-26-16-22)19-6-4-18(5-7-19)17-27-10-2-3-23(27)20-8-9-24-25(14-20)31-12-11-30-24/h4-9,13-16,23H,2-3,10-12,17H2,1H3/t23-/m1/s1
InChIKeyRRXMSPSYUOHZPY-HSZRJFAPSA-N
XLogP4.26
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine
CID 158235594
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
CID 146419523
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine
CID 146419466
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 46614612

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine?
The IUPAC name of 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine (CID 146419555) is 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine.
What is the SMILES notation for 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine?
The canonical SMILES for 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine is CS(=O)(=O)c1cncc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)c1.
What is the InChIKey of 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine?
The InChIKey is RRXMSPSYUOHZPY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-32(28,29)22-13-21(15-26-16-22)19-6-4-18(5-7-19)17-27-10-2-3-23(27)20-8-9-24-25(14-20)31-12-11-30-24/h4-9,13-16,23H,2-3,10-12,17H2,1H3/t23-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine?
3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine has a molecular weight of 450.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine is sourced from PubChem (CID 146419555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).