1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine

C19H20FNO4S — CID 110601884

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c20-15-5-3-14(4-6-15)12-16-2-1-9-21(16)26(22,23)17-7-8-18-19(13-17)25-11-10-24-18/h3-8,13,16H,1-2,9-12H2
InChIKeyUIBFPIARJHBBKN-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.99
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine (PubChem CID 110601884) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine
PubChem CID110601884
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC1Cc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c20-15-5-3-14(4-6-15)12-16-2-1-9-21(16)26(22,23)17-7-8-18-19(13-17)25-11-10-24-18/h3-8,13,16H,1-2,9-12H2
InChIKeyUIBFPIARJHBBKN-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110411418
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607825
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
CID 42399417
4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 110411407
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
1-[2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]ethyl]-4-methyl-1-oxidopiperidin-1-ium
CID 134122672

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine (CID 110601884) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC1Cc1ccc(F)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine?
The InChIKey is UIBFPIARJHBBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c20-15-5-3-14(4-6-15)12-16-2-1-9-21(16)26(22,23)17-7-8-18-19(13-17)25-11-10-24-18/h3-8,13,16H,1-2,9-12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine has a molecular weight of 377.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine is sourced from PubChem (CID 110601884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).