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313669-88-4 | 2-(3-bromo-4-methoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]-thiazolidine
CAS No: 313669-88-4 Catalog No: AG01EQ9C MDL No:
Product Description
Catalog Number:
AG01EQ9C
Chemical Name:
2-(3-bromo-4-methoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]-thiazolidine
CAS Number:
313669-88-4
Molecular Formula:
C16H15BrClNO3S2
Molecular Weight:
448.7822
IUPAC Name:
2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
InChI:
InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3
InChI Key:
PNGJPVDGZNPZHY-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Br)C1SCCN1S(=O)(=O)c1ccc(cc1)Cl
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.937g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
448.774g/mol
Monoisotopic Mass:
446.937g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor. | Journal of chemical information and modeling 20150928 |
| Discovery of positive allosteric modulators and silent allosteric modulators of the μ-opioid receptor. | Proceedings of the National Academy of Sciences of the United States of America 20130625 |
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