2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol

C14H19NO5S — CID 115744951

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CCO)C1
InChIInChI=1S/C14H19NO5S/c16-6-4-11-3-5-15(10-11)21(17,18)12-1-2-13-14(9-12)20-8-7-19-13/h1-2,9,11,16H,3-8,10H2
InChIKeyQGKQTXIMYZPEIE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.85
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol (PubChem CID 115744951) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
PubChem CID115744951
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CCO)C1
InChIInChI=1S/C14H19NO5S/c16-6-4-11-3-5-15(10-11)21(17,18)12-1-2-13-14(9-12)20-8-7-19-13/h1-2,9,11,16H,3-8,10H2
InChIKeyQGKQTXIMYZPEIE-UHFFFAOYSA-N
XLogP0.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 114796751
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol (CID 115744951) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CCO)C1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol?
The InChIKey is QGKQTXIMYZPEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-6-4-11-3-5-15(10-11)21(17,18)12-1-2-13-14(9-12)20-8-7-19-13/h1-2,9,11,16H,3-8,10H2.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol has a molecular weight of 313.38 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115744951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).