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

C18H21ClN2O4S2 — CID 16926614

IUPAC1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H21ClN2O4S2/c1-2-27(24,25)21-10-9-15-5-8-18(11-16(15)12-21)20-26(22,23)13-14-3-6-17(19)7-4-14/h3-8,11,20H,2,9-10,12-13H2,1H3
InChIKeyHGVWXEWHYKZIMG-UHFFFAOYSA-N
MW428.96 g/mol
LogP2.99
Rot. Bonds6

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

1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (PubChem CID 16926614) has the molecular formula C18H21ClN2O4S2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
PubChem CID16926614
Molecular FormulaC18H21ClN2O4S2
Molecular Weight428.96 g/mol
Exact Mass428.06
IUPAC Name1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C18H21ClN2O4S2/c1-2-27(24,25)21-10-9-15-5-8-18(11-16(15)12-21)20-26(22,23)13-14-3-6-17(19)7-4-14/h3-8,11,20H,2,9-10,12-13H2,1H3
InChIKeyHGVWXEWHYKZIMG-UHFFFAOYSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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)-1-(4-fluorophenyl)methanesulfonamide
CID 16926611
1-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926620
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 16926314
1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926707
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16926534
1-(4-fluorophenyl)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16943876
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16926551
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (CID 16926614) is 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The InChIKey is HGVWXEWHYKZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S2/c1-2-27(24,25)21-10-9-15-5-8-18(11-16(15)12-21)20-26(22,23)13-14-3-6-17(19)7-4-14/h3-8,11,20H,2,9-10,12-13H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide has a molecular weight of 428.96 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 16926614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).