3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide

C14H17FN2O3S — CID 81481834

IUPAC3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)N2CC3CCC2C3)c1F
InChIInChI=1S/C14H17FN2O3S/c1-8-4-11(21(16,19)20)6-12(13(8)15)14(18)17-7-9-2-3-10(17)5-9/h4,6,9-10H,2-3,5,7H2,1H3,(H2,16,19,20)
InChIKeyHLXOFLCIRNWZRY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.41
Rot. Bonds2

About 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide

3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 81481834) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide
PubChem CID81481834
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(C(=O)N2CC3CCC2C3)c1F
InChIInChI=1S/C14H17FN2O3S/c1-8-4-11(21(16,19)20)6-12(13(8)15)14(18)17-7-9-2-3-10(17)5-9/h4,6,9-10H,2-3,5,7H2,1H3,(H2,16,19,20)
InChIKeyHLXOFLCIRNWZRY-UHFFFAOYSA-N
XLogP1.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81481969
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-fluorobenzenesulfonamide
CID 65389245
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65372164
N-cyclopropyl-2-fluoro-3-methyl-5-sulfamoylbenzamide
CID 81479218
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 54976231
4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)thiophene-2-sulfonamide
CID 62223272
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
CID 65372148
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
3-(3,5-dimethylazepane-1-carbonyl)-4,5-dimethylbenzenesulfonamide
CID 102560580

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide (CID 81481834) is 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(C(=O)N2CC3CCC2C3)c1F.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is HLXOFLCIRNWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-8-4-11(21(16,19)20)6-12(13(8)15)14(18)17-7-9-2-3-10(17)5-9/h4,6,9-10H,2-3,5,7H2,1H3,(H2,16,19,20).
What are the key properties of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide?
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 81481834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).