Chemical Components in the PDB

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72E : Summary

Code

72E

One-letter code

X

Molecule name

4-(2-methylphenyl)-benzenesulfonamide

Synonyms

2'-methyl[1,1'-biphenyl]-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-methyl[1,1'-biphenyl]-4-sulfonamide
OpenEye OEToolkits 2.0.5 4-(2-methylphenyl)benzenesulfonamide

Formula

C13 H13 N O2 S

Formal charge

0

Molecular weight

247.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(cccc1)c2ccc(S(=O)(=O)N)cc2
SMILES CACTVS 3.385 Cc1ccccc1c2ccc(cc2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.5 Cc1ccccc1c2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 Cc1ccccc1c2ccc(cc2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1ccccc1c2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H13NO2S/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)17(14,15)16/h2-9H,1H3,(H2,14,15,16)

IUPAC InChI key

YPAQIAZVIPIPPM-UHFFFAOYSA-N
72E

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned