3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C17H20FN3O2S — CID 56753139

IUPAC3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(Cc2ccccn2)C1)c1cccc(F)c1
InChIInChI=1S/C17H20FN3O2S/c18-15-4-3-6-17(10-15)24(22,23)20-11-14-7-9-21(12-14)13-16-5-1-2-8-19-16/h1-6,8,10,14,20H,7,9,11-13H2
InChIKeyREPZNKRRMLLFHK-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.02
Rot. Bonds6

About 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 56753139) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID56753139
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(Cc2ccccn2)C1)c1cccc(F)c1
InChIInChI=1S/C17H20FN3O2S/c18-15-4-3-6-17(10-15)24(22,23)20-11-14-7-9-21(12-14)13-16-5-1-2-8-19-16/h1-6,8,10,14,20H,7,9,11-13H2
InChIKeyREPZNKRRMLLFHK-UHFFFAOYSA-N
XLogP2.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 56753139) is 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCN(Cc2ccccn2)C1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is REPZNKRRMLLFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c18-15-4-3-6-17(10-15)24(22,23)20-11-14-7-9-21(12-14)13-16-5-1-2-8-19-16/h1-6,8,10,14,20H,7,9,11-13H2.
What are the key properties of 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 349.43 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 56753139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).