2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine

C20H23NO4S — CID 146419289

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(CN2CCCC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H23NO4S/c1-26(22,23)17-7-4-15(5-8-17)14-21-10-2-3-18(21)16-6-9-19-20(13-16)25-12-11-24-19/h4-9,13,18H,2-3,10-12,14H2,1H3
InChIKeyCLHRGOPFIHPASR-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.20
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine (PubChem CID 146419289) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
PubChem CID146419289
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
SMILESCS(=O)(=O)c1ccc(CN2CCCC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H23NO4S/c1-26(22,23)17-7-4-15(5-8-17)14-21-10-2-3-18(21)16-6-9-19-20(13-16)25-12-11-24-19/h4-9,13,18H,2-3,10-12,14H2,1H3
InChIKeyCLHRGOPFIHPASR-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
CID 146419555
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
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]phenyl]pyrimidine
CID 146419445
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 46614612
methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate
CID 146419698
4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one
CID 160505049
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494
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
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 25363603

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine (CID 146419289) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine is CS(=O)(=O)c1ccc(CN2CCCC2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine?
The InChIKey is CLHRGOPFIHPASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(22,23)17-7-4-15(5-8-17)14-21-10-2-3-18(21)16-6-9-19-20(13-16)25-12-11-24-19/h4-9,13,18H,2-3,10-12,14H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine has a molecular weight of 373.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 146419289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).