Summary

IMPPAT Phytochemical identifier: IMPHY007824

Phytochemical name: 1-(4-Methanesulfonamidophenoxy)-3-(N-methyl-3,4-dichlorophenylethylamino)-2-propanol

Synonymous chemical names:
compound ii

External chemical identifiers:
CID:2129, ChEMBL:CHEMBL43527, ChEBI:91532, FDASRS:RV6721I4H5, SureChEMBL:SCHEMBL9655059

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Chemical structure information

SMILES:
OC(CN(CCc1ccc(c(c1)Cl)Cl)C)COc1ccc(cc1)NS(=O)(=O)C

InChI:
InChI=1S/C19H24Cl2N2O4S/c1-23(10-9-14-3-8-18(20)19(21)11-14)12-16(24)13-27-17-6-4-15(5-7-17)22-28(2,25)26/h3-8,11,16,22,24H,9-10,12-13H2,1-2H3

InChIKey:
BQBSHJUQVIWEFM-UHFFFAOYSA-N

DeepSMILES:
OCCNCCcccccc6)Cl))Cl)))))))C)))COcccccc6))NS=O)=O)C

Functional groups:
CN(C)C, CO, cCl, cNS(C)(=O)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCNCCCOc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCNCCCOC2CCCCC2)CC1

Scaffold Graph level:
C(CCCC1CCCCC1)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Sulfanilides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -1.459

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Chemical structure download