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

C22H26N2O5S — CID 171977490

IUPAC4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)C2(C)C
InChIInChI=1S/C22H26N2O5S/c1-22(2)19-11-8-16(29-5)14-18(19)20(25)24(21(22)26)13-12-15-6-9-17(10-7-15)30(27,28)23(3)4/h6-11,14H,12-13H2,1-5H3
InChIKeyPKKUCFBTTBVYJU-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.45
Rot. Bonds6

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

4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 171977490) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID171977490
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)C2(C)C
InChIInChI=1S/C22H26N2O5S/c1-22(2)19-11-8-16(29-5)14-18(19)20(25)24(21(22)26)13-12-15-6-9-17(10-7-15)30(27,28)23(3)4/h6-11,14H,12-13H2,1-5H3
InChIKeyPKKUCFBTTBVYJU-UHFFFAOYSA-N
XLogP2.45
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione
CID 134258159
7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428660
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)
CID 155589498
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 2440554
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
CID 20914147
4-[2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 24556959
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250133
9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one
CID 134259773
2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
CID 14350346

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide (CID 171977490) is 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide is COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)C2(C)C.
What is the InChIKey of 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PKKUCFBTTBVYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-22(2)19-11-8-16(29-5)14-18(19)20(25)24(21(22)26)13-12-15-6-9-17(10-7-15)30(27,28)23(3)4/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide?
4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 171977490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).