5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride

C15H18ClNO3S — CID 65372164

IUPAC5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C15H18ClNO3S/c1-9-5-10(2)14(21(16,19)20)7-13(9)15(18)17-8-11-3-4-12(17)6-11/h5,7,11-12H,3-4,6,8H2,1-2H3
InChIKeyANOIERZKROHEQG-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.86
Rot. Bonds2

About 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride

5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride (PubChem CID 65372164) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
PubChem CID65372164
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)N1CC2CCC1C2
InChIInChI=1S/C15H18ClNO3S/c1-9-5-10(2)14(21(16,19)20)7-13(9)15(18)17-8-11-3-4-12(17)6-11/h5,7,11-12H,3-4,6,8H2,1-2H3
InChIKeyANOIERZKROHEQG-UHFFFAOYSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-fluoro-5-methylbenzenesulfonyl chloride
CID 81481969
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,3-dichlorobenzenesulfonyl chloride
CID 65371965
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-methoxybenzenesulfonyl chloride
CID 65372154
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide
CID 81481834
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273
2,4-dimethyl-5-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366845
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
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
2-azabicyclo[2.2.1]heptan-2-yl-[5-methyl-2-(methylamino)phenyl]methanone
CID 62511342
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 98175322

Frequently Asked Questions

What is the IUPAC name of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride (CID 65372164) is 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)N1CC2CCC1C2.
What is the InChIKey of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
The InChIKey is ANOIERZKROHEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-9-5-10(2)14(21(16,19)20)7-13(9)15(18)17-8-11-3-4-12(17)6-11/h5,7,11-12H,3-4,6,8H2,1-2H3.
What are the key properties of 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride?
5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride has a molecular weight of 327.83 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 65372164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).