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

C19H20BrClN2O3S — CID 16930984

IUPAC5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1
InChIInChI=1S/C19H20BrClN2O3S/c1-2-9-27(25,26)23-8-7-13-3-5-16(10-14(13)12-23)22-19(24)17-11-15(20)4-6-18(17)21/h3-6,10-11H,2,7-9,12H2,1H3,(H,22,24)
InChIKeyJZSYTCNOMYLSRW-UHFFFAOYSA-N
MW471.80 g/mol
LogP4.45
Rot. Bonds5

About 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16930984) has the molecular formula C19H20BrClN2O3S and a molecular weight of 471.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16930984
Molecular FormulaC19H20BrClN2O3S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1
InChIInChI=1S/C19H20BrClN2O3S/c1-2-9-27(25,26)23-8-7-13-3-5-16(10-14(13)12-23)22-19(24)17-11-15(20)4-6-18(17)21/h3-6,10-11H,2,7-9,12H2,1H3,(H,22,24)
InChIKeyJZSYTCNOMYLSRW-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931010
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
CID 16930897
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)adamantane-1-carboxamide
CID 16930983
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16930984) is 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1.
What is the InChIKey of 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is JZSYTCNOMYLSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3S/c1-2-9-27(25,26)23-8-7-13-3-5-16(10-14(13)12-23)22-19(24)17-11-15(20)4-6-18(17)21/h3-6,10-11H,2,7-9,12H2,1H3,(H,22,24).
What are the key properties of 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 471.80 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16930984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).