3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C18H20N2O3S — CID 16930082

IUPAC3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)c1
InChIInChI=1S/C18H20N2O3S/c1-13-4-3-5-15(10-13)18(21)19-17-7-6-14-8-9-20(24(2,22)23)12-16(14)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,21)
InChIKeyRPWFGFZPFDQENW-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds3

About 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16930082) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16930082
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)c1
InChIInChI=1S/C18H20N2O3S/c1-13-4-3-5-15(10-13)18(21)19-17-7-6-14-8-9-20(24(2,22)23)12-16(14)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,21)
InChIKeyRPWFGFZPFDQENW-UHFFFAOYSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
CID 16929983
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930034
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)pentanamide
CID 16929978
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
CID 16930897

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16930082) is 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)CN(S(C)(=O)=O)CC3)c1.
What is the InChIKey of 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is RPWFGFZPFDQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-4-3-5-15(10-13)18(21)19-17-7-6-14-8-9-20(24(2,22)23)12-16(14)11-17/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 344.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16930082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).