Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5GZ : Summary

Code

5GZ

One-letter code

X

Molecule name

4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide
OpenEye OEToolkits 1.7.6 4-(2-chloranyl-6-nitro-phenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide

Formula

C18 H22 Cl N3 O5 S

Formal charge

0

Molecular weight

427.902 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cccc(c2Oc1ccc(cc1)S(=O)(=O)NCCN(CC)CC)N(=O)=O
SMILES CACTVS 3.370 CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1
SMILES OpenEye OEToolkits 1.7.6 CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 CCN(CC)CCN[S](=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+]([O-])=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Oc2c(cccc2Cl)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C18H22ClN3O5S/c1-3-21(4-2)13-12-20-28(25,26)15-10-8-14(9-11-15)27-18-16(19)6-5-7-17(18)22(23)24/h5-11,20H,3-4,12-13H2,1-2H3

IUPAC InChI key

NBPRMWUQGSKNES-UHFFFAOYSA-N
5GZ

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-18

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned