4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide

C17H18FN3O2S — CID 71455101

IUPAC4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIInChI=1S/C17H18FN3O2S/c18-17-15(10-1-4-13(5-2-10)24(19,22)23)7-11(9-20-17)14-8-12-3-6-16(14)21-12/h1-2,4-5,7,9,12,14,16,21H,3,6,8H2,(H2,19,22,23)
InChIKeyLSPFRPGGOBZZFJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.14
Rot. Bonds3

About 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide

4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide (PubChem CID 71455101) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide
PubChem CID71455101
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIInChI=1S/C17H18FN3O2S/c18-17-15(10-1-4-13(5-2-10)24(19,22)23)7-11(9-20-17)14-8-12-3-6-16(14)21-12/h1-2,4-5,7,9,12,14,16,21H,3,6,8H2,(H2,19,22,23)
InChIKeyLSPFRPGGOBZZFJ-UHFFFAOYSA-N
XLogP2.14
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[6-Fluoro-5-(4-methylphenyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 11580045
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 24884859
2-(5-(4-Methanesulphonyl-phenyl)-6-fluoro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 71449747
2-[6-Fluoro-5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]-7-azabicyclo[2.2.1]heptane
CID 71453402
2-[6-Fluoro-5-[4-(trifluoromethylsulfonyl)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane
CID 71462289
2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10423164
(1R,2R,4S)-2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 10901613
(1S,2S,4R)-2-(6-Fluoro-5-phenyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
CID 11097550
3'-(4-Fluorophenyl)deschloroepibatidine
CID 24936130
Rac-2-(6-fluoro-5-(4-fluorophenyl)pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride
CID 44393477
Rac-2-(6-fluoro-5-(3-fluorophenyl)pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride
CID 44393509
Rac-3-(5-(7-aza-bicyclo[2.2.1]heptan-2-yl)-2-fluoropyridin-3-yl)benzenamine hydrochloride
CID 44393571

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide (CID 71455101) is 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1.
What is the InChIKey of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide?
The InChIKey is LSPFRPGGOBZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-17-15(10-1-4-13(5-2-10)24(19,22)23)7-11(9-20-17)14-8-12-3-6-16(14)21-12/h1-2,4-5,7,9,12,14,16,21H,3,6,8H2,(H2,19,22,23).
What are the key properties of 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide?
4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide has a molecular weight of 347.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 71455101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).