1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide

C20H26N2O6S2 — CID 16926620

IUPAC1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3cc(OC)cc(OC)c3)cc2C1
InChIInChI=1S/C20H26N2O6S2/c1-4-30(25,26)22-8-7-16-5-6-18(11-17(16)13-22)21-29(23,24)14-15-9-19(27-2)12-20(10-15)28-3/h5-6,9-12,21H,4,7-8,13-14H2,1-3H3
InChIKeyFOVLGMQPAJFPCD-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.35
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide

1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (PubChem CID 16926620) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
PubChem CID16926620
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3cc(OC)cc(OC)c3)cc2C1
InChIInChI=1S/C20H26N2O6S2/c1-4-30(25,26)22-8-7-16-5-6-18(11-17(16)13-22)21-29(23,24)14-15-9-19(27-2)12-20(10-15)28-3/h5-6,9-12,21H,4,7-8,13-14H2,1-3H3
InChIKeyFOVLGMQPAJFPCD-UHFFFAOYSA-N
XLogP2.35
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 16926611
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926614
1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926707
1-(4-chlorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926141
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
1-(3,5-dimethoxyphenyl)-N-(1-methyl-2-oxo-3H-indol-5-yl)methanesulfonamide
CID 41342526
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16926534
2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930954
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (CID 16926620) is 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3cc(OC)cc(OC)c3)cc2C1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The InChIKey is FOVLGMQPAJFPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-4-30(25,26)22-8-7-16-5-6-18(11-17(16)13-22)21-29(23,24)14-15-9-19(27-2)12-20(10-15)28-3/h5-6,9-12,21H,4,7-8,13-14H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide has a molecular weight of 454.57 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 16926620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).