72E

4-(2-methylphenyl)-benzenesulfonamide

Created:	2016-08-15
Last modified:	2020-06-05

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2 entries where 72E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	12

2D diagram of 72E

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Chemical Component Summary
Name	4-(2-methylphenyl)-benzenesulfonamide
Synonyms	2'-methyl[1,1'-biphenyl]-4-sulfonamide
Systematic Name (OpenEye OEToolkits)	4-(2-methylphenyl)benzenesulfonamide
Formula	C₁₃ H₁₃ N O₂ S
Molecular Weight	247.313
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	YPAQIAZVIPIPPM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3764580
PubChem	68833705
ChEMBL	CHEMBL3764580

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.