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

C14H15ClFNO3S — CID 81481969

IUPAC3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)N2CC3CCC2C3)c1F
InChIInChI=1S/C14H15ClFNO3S/c1-8-4-11(21(15,19)20)6-12(13(8)16)14(18)17-7-9-2-3-10(17)5-9/h4,6,9-10H,2-3,5,7H2,1H3
InChIKeyOORCPDDHZNGQGZ-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.69
Rot. Bonds2

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

3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride (PubChem CID 81481969) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
PubChem CID81481969
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Name3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)N2CC3CCC2C3)c1F
InChIInChI=1S/C14H15ClFNO3S/c1-8-4-11(21(15,19)20)6-12(13(8)16)14(18)17-7-9-2-3-10(17)5-9/h4,6,9-10H,2-3,5,7H2,1H3
InChIKeyOORCPDDHZNGQGZ-UHFFFAOYSA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide
CID 81481834
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65372164
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-4-fluorobenzenesulfonyl chloride
CID 65372148
4-fluoro-3-methyl-5-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 81478255
3-(3,3-dimethylpyrrolidine-1-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81481151
4-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749000
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,3-dichlorobenzenesulfonyl chloride
CID 65371965
(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 54976231
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-fluorobenzenesulfonamide
CID 65389245
3-(2-ethylpyrrolidine-1-carbonyl)-4,5-difluorobenzenesulfonyl chloride
CID 65371928

Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride (CID 81481969) is 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C(=O)N2CC3CCC2C3)c1F.
What is the InChIKey of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
The InChIKey is OORCPDDHZNGQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c1-8-4-11(21(15,19)20)6-12(13(8)16)14(18)17-7-9-2-3-10(17)5-9/h4,6,9-10H,2-3,5,7H2,1H3.
What are the key properties of 3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride?
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonyl chloride has a molecular weight of 331.80 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 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-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81481969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).