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

C21H22N2O4S3 — CID 16926421

IUPAC1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C21H22N2O4S3/c1-16-5-2-3-6-18(16)15-29(24,25)22-20-9-8-17-10-11-23(14-19(17)13-20)30(26,27)21-7-4-12-28-21/h2-9,12-13,22H,10-11,14-15H2,1H3
InChIKeyCLBZJRRCULADHP-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.75
Rot. Bonds6

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

1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (PubChem CID 16926421) has the molecular formula C21H22N2O4S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
PubChem CID16926421
Molecular FormulaC21H22N2O4S3
Molecular Weight462.62 g/mol
Exact Mass462.07
IUPAC Name1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C21H22N2O4S3/c1-16-5-2-3-6-18(16)15-29(24,25)22-20-9-8-17-10-11-23(14-19(17)13-20)30(26,27)21-7-4-12-28-21/h2-9,12-13,22H,10-11,14-15H2,1H3
InChIKeyCLBZJRRCULADHP-UHFFFAOYSA-N
XLogP3.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926395
3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926385
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930651
4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580086
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-1-(2-methylphenyl)methanesulfonamide
CID 43990643
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930636

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The IUPAC name of 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide (CID 16926421) is 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is Cc1ccccc1CS(=O)(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
The InChIKey is CLBZJRRCULADHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S3/c1-16-5-2-3-6-18(16)15-29(24,25)22-20-9-8-17-10-11-23(14-19(17)13-20)30(26,27)21-7-4-12-28-21/h2-9,12-13,22H,10-11,14-15H2,1H3.
What are the key properties of 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide?
1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide is sourced from PubChem (CID 16926421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).