1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide

C20H26N2O4S2 — CID 16926707

IUPAC1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3cccc(C)c3)cc2C1
InChIInChI=1S/C20H26N2O4S2/c1-3-11-28(25,26)22-10-9-18-7-8-20(13-19(18)14-22)21-27(23,24)15-17-6-4-5-16(2)12-17/h4-8,12-13,21H,3,9-11,14-15H2,1-2H3
InChIKeyVZRKWQQPGULAJZ-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.03
Rot. Bonds7

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

1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (PubChem CID 16926707) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
PubChem CID16926707
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3cccc(C)c3)cc2C1
InChIInChI=1S/C20H26N2O4S2/c1-3-11-28(25,26)22-10-9-18-7-8-20(13-19(18)14-22)21-27(23,24)15-17-6-4-5-16(2)12-17/h4-8,12-13,21H,3,9-11,14-15H2,1-2H3
InChIKeyVZRKWQQPGULAJZ-UHFFFAOYSA-N
XLogP3.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3,5-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926620
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
2-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926634
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681
1-(4-chlorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926141
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 40889537
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
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-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (CID 16926707) is 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3cccc(C)c3)cc2C1.
What is the InChIKey of 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The InChIKey is VZRKWQQPGULAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-3-11-28(25,26)22-10-9-18-7-8-20(13-19(18)14-22)21-27(23,24)15-17-6-4-5-16(2)12-17/h4-8,12-13,21H,3,9-11,14-15H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide has a molecular weight of 422.57 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 16926707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).