2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine

C17H16FNO4S — CID 126778989

IUPAC2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO4S/c18-13-3-1-4-14(10-13)24(20,21)19-8-2-5-15(19)12-6-7-16-17(9-12)23-11-22-16/h1,3-4,6-7,9-10,15H,2,5,8,11H2
InChIKeyBEJYTAGKNUKUIH-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.08
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine

2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine (PubChem CID 126778989) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
PubChem CID126778989
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO4S/c18-13-3-1-4-14(10-13)24(20,21)19-8-2-5-15(19)12-6-7-16-17(9-12)23-11-22-16/h1,3-4,6-7,9-10,15H,2,5,8,11H2
InChIKeyBEJYTAGKNUKUIH-UHFFFAOYSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909
1-(2,5-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 78797686
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
(2R)-2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51855630
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine (CID 126778989) is 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine is O=S(=O)(c1cccc(F)c1)N1CCCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
The InChIKey is BEJYTAGKNUKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-13-3-1-4-14(10-13)24(20,21)19-8-2-5-15(19)12-6-7-16-17(9-12)23-11-22-16/h1,3-4,6-7,9-10,15H,2,5,8,11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine has a molecular weight of 349.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 126778989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).