Compound Identification
SMILES
CC1=CC(C)=C(C(C)=C1)S(O)(=O)=O.CC(C)(C)C(=O)CN1CC2CN(CCCNC3=CC=C(C=C3)C#N)CC(C1)O2
InChIKey
InChIKey=XWIPJRFIKXRKRD-UHFFFAOYSA-N
Formula
C31H44N4O5S
Mass
584.78
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
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Class
Benzene and substituted derivatives
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Subclass
Benzenesulfonic acids and derivatives
- Level 5 p-Methylbenzenesulfonates
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Subclass
Benzenesulfonic acids and derivatives
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Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
p-Methylbenzenesulfonates
Alternative Parents
Arylsulfonic acids and derivatives Benzenesulfonyl compounds Aniline and substituted anilines Phenylalkylamines Benzonitriles Secondary alkylarylamines Morpholines Alpha-amino ketones Organosulfonic acids Sulfonyls Trialkylamines Nitriles Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzonitrile - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Morpholine - Oxazinane - Alpha-aminoketone - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Ketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Carbonitrile - Nitrile - Secondary amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Cyanide - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
External Descriptors
Not available