A1IEN

methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate

Created:	2024-06-13
Last modified:	2025-06-25

Find Related PDB Entry
3 entries where A1IEN 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	40
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

2D diagram of A1IEN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-(2-phenylethylsulfanyl)-3-sulfamoyl-benzoate
Formula	C₁₆ H₁₇ N O₄ S₂
Molecular Weight	351.44
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2
InChI	InChI	1.06	InChI=1S/C16H17NO4S2/c1-21-16(18)13-7-8-14(15(11-13)23(17,19)20)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H2,17,19,20)
InChIKey	InChI	1.06	DJFWXUDQIPGFCA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	175679061

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.