9DH

2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide

Created:	2017-05-10
Last modified:	2018-01-17

Find Related PDB Entry
1 entries where 9DH is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

2D diagram of 9DH

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
Systematic Name (OpenEye OEToolkits)	2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula	C₁₅ H₁₇ N₃ O₃ S
Molecular Weight	319.379
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.6	CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)c2ccccc2
Canonical SMILES	CACTVS	3.385	CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)c2ccccc2
InChI	InChI	1.03	InChI=1S/C15H17N3O3S/c1-18(13-5-3-2-4-6-13)11-15(19)17-12-7-9-14(10-8-12)22(16,20)21/h2-10H,11H2,1H3,(H,17,19)(H2,16,20,21)
InChIKey	InChI	1.03	MQSDUMCFPHSRSY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2451869
ChEMBL	CHEMBL1325849

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.