Summary

IMPPAT Phytochemical identifier: IMPHY014481

Phytochemical name: 5-({[(2-Methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-Sulfonamide

Synonymous chemical names:
mb-4

External chemical identifiers:
CID:74766011, ChEMBL:CHEMBL3354127, ZINC:ZINC000098209166

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Chemical structure information

SMILES:
O=C(NS(=O)(=O)c1ccccc1C)Nc1ccc(nc1)S(=O)(=O)N

InChI:
InChI=1S/C13H14N4O5S2/c1-9-4-2-3-5-11(9)24(21,22)17-13(18)16-10-6-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)

InChIKey:
FSPCZTCUVKLQSU-UHFFFAOYSA-N

DeepSMILES:
O=CNS=O)=O)cccccc6C)))))))))Nccccnc6))S=O)=O)N

Functional groups:
cNC(=O)NS(c)(=O)=O, cS(N)(=O)=O, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Nc1cccnc1)NS(=O)(=O)c1ccccc1

Scaffold Graph/Node level:
OC(NC1CCCNC1)NS(O)(O)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)CC(C)(C)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinesulfonamides

NP-Likeness score: -1.877

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Chemical structure download