1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzenesulfonamide

2.1.2 InChI

InChI=1S/C20H22N2O5S/c1-20(2)17-9-6-14(27-3)12-16(17)18(23)22(19(20)24)11-10-13-4-7-15(8-5-13)28(21,25)26/h4-9,12H,10-11H2,1-3H3,(H2,21,25,26)

2.1.3 InChI Key

YJHGEYXLMLMFCF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 33456-68-7

2. 4-(2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1h)-yl)ethyl)benzenesulfonamide

3. P-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl]benzenesulphonamide

4. 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzenesulfonamide

5. Einecs 251-529-0

6. 4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolinyl)ethyl]benzenesulfonamide

7. Gliquidone Sulfonamide

8. Ec 251-529-0

9. Schembl18007713

10. Dtxsid60187104

11. Zinc5765911

12. Akos015900368

13. Ac-23363

14. Ft-0652053

15. A821784

16. N-(2-(4-sulfonamidylphenyl)ethyl)-4,4-dimethyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione

17. P-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)isoquinolyl)ethyl]benzenesulphonamide

18. P-[2-[(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-1h-isoquinolin)-2-yl]ethyl]benzenesulfonamide

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂N₂O₅S
Molecular Weight	402.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	402.12494298 g/mol
Monoisotopic Mass	402.12494298 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	707
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 33456-68-7