B3W

4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide

Created:	2012-08-24
Last modified:	2014-09-05

Find Related PDB Entry
1 entries where B3W 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	37
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	6

2D diagram of B3W

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
Formula	C₁₂ H₁₉ Cl N₂ O₂ S
Molecular Weight	290.809
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1ccc(Cl)cc1)NCCN(CC)CC
SMILES	CACTVS	3.385	CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)cc1
SMILES	OpenEye OEToolkits	1.9.2	CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Cl
Canonical SMILES	CACTVS	3.385	CCN(CC)CCN[S](=O)(=O)c1ccc(Cl)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCN(CC)CCNS(=O)(=O)c1ccc(cc1)Cl
InChI	InChI	1.03	InChI=1S/C12H19ClN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
InChIKey	InChI	1.03	KVQQWVRVJDYYMC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	208542
ChEMBL	CHEMBL1624646

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.