RB7

N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine

Created:	2020-02-10
Last modified:	2020-06-03

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4 entries where RB7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of RB7

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Chemical Component Summary
Name	N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[(4-bromanyl-3-methyl-phenyl)methyl]-2-methylsulfonyl-ethanamine
Formula	C₁₁ H₁₆ Br N O₂ S
Molecular Weight	306.219
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(Br)c(cc1CNCCS(C)(=O)=O)C
SMILES	CACTVS	3.385	Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1Br)CNCCS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1Br)CNCCS(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKey	InChI	1.03	ODRAFWBQWMPBEH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66474658

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.