Summary

IMPPAT Phytochemical identifier: IMPHY017915

Phytochemical name: Compound 1

Synonymous chemical names:
compound 1

Chemical structure information

SMILES:
COS(=NS(=O)(=O)c1ccc(cc1)Cl)c1ccc(cc1)[N+](=O)[O-]

InChI:
InChI=1S/C13H11ClN2O5S2/c1-21-22(12-6-4-11(5-7-12)16(17)18)15-23(19,20)13-8-2-10(14)3-9-13/h2-9H,1H3

InChIKey:
GIFNUYPIOIDEGE-UHFFFAOYSA-N

DeepSMILES:
COS=NS=O)=O)cccccc6))Cl)))))))cccccc6))[N+]=O)[O-]

Functional groups:
cCl, cS(=NS(c)(=O)=O)OC, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S(=O)(N=[SH]c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OS(O)(NSC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C)(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzenesulfonamides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.325

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Chemical structure download