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Also known as: 33456-68-7, 4-(2-(7-methoxy-4,4-dimethyl-1,3-dioxo-3,4-dihydroisoquinolin-2(1h)-yl)ethyl)benzenesulfonamide, P-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolyl)ethyl]benzenesulphonamide, 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzenesulfonamide, Einecs 251-529-0, 4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1h)-isoquinolinyl)ethyl]benzenesulfonamide
Molecular Formula
C20H22N2O5S
Molecular Weight
402.5  g/mol
InChI Key
YJHGEYXLMLMFCF-UHFFFAOYSA-N

CAS 33456-68-7
1 2D Structure

CAS 33456-68-7

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 Weight 402.5 g/mol
Molecular Formula C20H22N2O5S
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass402.12494298 g/mol
Monoisotopic Mass402.12494298 g/mol
Topological Polar Surface Area115 Ų
Heavy Atom Count28
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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