JTW

4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide

Created:	2019-03-27
Last modified:	2020-04-08

Find Related PDB Entry
2 entries where JTW 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	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	12

2D diagram of JTW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
Systematic Name (OpenEye OEToolkits)	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
Formula	C₁₅ H₁₅ Cl N₂ O₆ S₂
Molecular Weight	418.872
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl
Canonical SMILES	CACTVS	3.385	N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C15H15ClN2O6S2/c16-12-9-13(25(21,22)10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)26(17,23)24/h1-5,8-9,19H,6-7H2,(H,18,20)(H2,17,23,24)
InChIKey	InChI	1.03	KLUHDZWPAPUVIW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	126509224

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.