N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide

C22H27N3O6S — CID 4847240

IUPACN-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C22H27N3O6S/c1-15(26)23-18-5-7-19(8-6-18)32(28,29)24(2)14-22(27)25-10-9-16-11-20(30-3)21(31-4)12-17(16)13-25/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,26)
InChIKeyZGKZPFDVANDBQO-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.87
Rot. Bonds7

About N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide

N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide (PubChem CID 4847240) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
PubChem CID4847240
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C22H27N3O6S/c1-15(26)23-18-5-7-19(8-6-18)32(28,29)24(2)14-22(27)25-10-9-16-11-20(30-3)21(31-4)12-17(16)13-25/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,26)
InChIKeyZGKZPFDVANDBQO-UHFFFAOYSA-N
XLogP1.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 2037282
N-[4-[[2-[4-(dimethylsulfamoyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 32501120
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 55918517
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-[3-[[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]phenyl]acetamide
CID 109031226
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
CID 113167332

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide (CID 4847240) is N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide is COc1cc2c(cc1OC)CN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2.
What is the InChIKey of N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
The InChIKey is ZGKZPFDVANDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-15(26)23-18-5-7-19(8-6-18)32(28,29)24(2)14-22(27)25-10-9-16-11-20(30-3)21(31-4)12-17(16)13-25/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,26).
What are the key properties of N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide?
N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 461.54 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4847240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).