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

C17H17BrN2O3S — CID 16930045

IUPAC3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc(Br)c3)cc2C1
InChIInChI=1S/C17H17BrN2O3S/c1-24(22,23)20-8-7-12-5-6-16(10-14(12)11-20)19-17(21)13-3-2-4-15(18)9-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
InChIKeyHNKLIKMYNSQITI-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.02
Rot. Bonds3

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

3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16930045) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16930045
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc(Br)c3)cc2C1
InChIInChI=1S/C17H17BrN2O3S/c1-24(22,23)20-8-7-12-5-6-16(10-14(12)11-20)19-17(21)13-3-2-4-15(18)9-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
InChIKeyHNKLIKMYNSQITI-UHFFFAOYSA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
CID 16929983
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930034
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1421697
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-methylbenzamide
CID 16930795
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
3-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27656057
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)pentanamide
CID 16929978
3-bromo-N-(5-methylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 90530911
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16930045) is 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CS(=O)(=O)N1CCc2ccc(NC(=O)c3cccc(Br)c3)cc2C1.
What is the InChIKey of 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is HNKLIKMYNSQITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-24(22,23)20-8-7-12-5-6-16(10-14(12)11-20)19-17(21)13-3-2-4-15(18)9-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21).
What are the key properties of 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 409.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16930045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).