Chemical Components in the PDB

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QTJ : Summary

Code

QTJ

One-letter code

X

Molecule name

4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 4-(3-chloranyl-4-fluoranyl-phenoxy)benzenesulfonamide

Formula

C12 H9 Cl F N O3 S

Formal charge

0

Molecular weight

301.721 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NS(c1ccc(cc1)Oc2cc(c(cc2)F)Cl)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Oc2ccc(c(c2)Cl)F)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Oc2ccc(c(c2)Cl)F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)14)18-8-1-4-10(5-2-8)19(15,16)17/h1-7H,(H2,15,16,17)

IUPAC InChI key

XBWNRHYUEDLQBP-UHFFFAOYSA-N
QTJ

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-18

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned