R82

N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide

Created:	2011-11-30
Last modified:	2014-09-05

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1 entries where R82 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	12

2D diagram of R82

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Chemical Component Summary
Name	N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide
Systematic Name (OpenEye OEToolkits)	N-[2,4-dimethoxy-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]ethanamide
Formula	C₁₉ H₂₂ N₂ O₅ S
Molecular Weight	390.453
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(c(OC)cc1OC)S(=O)(=O)N3c2ccccc2CC3C)C
SMILES	CACTVS	3.385	COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[CH](C)Cc3ccccc23
SMILES	OpenEye OEToolkits	1.9.2	CC1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C
Canonical SMILES	CACTVS	3.385	COc1cc(OC)c(cc1NC(C)=O)[S](=O)(=O)N2[C@H](C)Cc3ccccc23
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3cc(c(cc3OC)OC)NC(=O)C
InChI	InChI	1.03	InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)/t12-/m1/s1
InChIKey	InChI	1.03	WCESRWVTCVMYMU-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	57525788
ChEMBL	CHEMBL3414896

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.