Chemical Components in the PDB

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NS4 : Summary

Code

NS4

One-letter code

X

Molecule name

N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide
OpenEye OEToolkits 1.7.0 N-(2-cyclohexyloxy-4-nitro-phenyl)methanesulfonamide

Formula

C13 H18 N2 O5 S

Formal charge

0

Molecular weight

314.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c2cc(OC1CCCCC1)c(NS(=O)(=O)C)cc2
SMILES CACTVS 3.370 C[S](=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 C[S](=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

IUPAC InChI key

KTDZCOWXCWUPEO-UHFFFAOYSA-N
NS4

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-08

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned