2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C19H18F3NO4S — CID 55353950

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)14-4-1-2-6-18(14)28(24,25)23-9-3-5-15(23)13-7-8-16-17(12-13)27-11-10-26-16/h1-2,4,6-8,12,15H,3,5,9-11H2
InChIKeyQVCPAQHROZOREM-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.00
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 55353950) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID55353950
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)14-4-1-2-6-18(14)28(24,25)23-9-3-5-15(23)13-7-8-16-17(12-13)27-11-10-26-16/h1-2,4,6-8,12,15H,3,5,9-11H2
InChIKeyQVCPAQHROZOREM-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
1-(2,5-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 78797686
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 126778989
1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171630

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 55353950) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is QVCPAQHROZOREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-19(21,22)14-4-1-2-6-18(14)28(24,25)23-9-3-5-15(23)13-7-8-16-17(12-13)27-11-10-26-16/h1-2,4,6-8,12,15H,3,5,9-11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 413.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 55353950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).