4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide

C19H21BrN2O3S — CID 45372098

IUPAC4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3S/c1-2-22(26(24,25)18-9-7-17(20)8-10-18)14-19(23)21-12-11-15-5-3-4-6-16(15)13-21/h3-10H,2,11-14H2,1H3
InChIKeyGCCLRXZSCVIALN-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.04
Rot. Bonds5

About 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide

4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide (PubChem CID 45372098) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
PubChem CID45372098
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3S/c1-2-22(26(24,25)18-9-7-17(20)8-10-18)14-19(23)21-12-11-15-5-3-4-6-16(15)13-21/h3-10H,2,11-14H2,1H3
InChIKeyGCCLRXZSCVIALN-UHFFFAOYSA-N
XLogP3.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-ethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 6459628
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 45373966
N-(4-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113172957
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
N,N-diethyl-2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanesulfonamide
CID 71984178
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-methoxypropyl)methanesulfonamide
CID 113149458
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide (CID 45372098) is 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide is CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
The InChIKey is GCCLRXZSCVIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-2-22(26(24,25)18-9-7-17(20)8-10-18)14-19(23)21-12-11-15-5-3-4-6-16(15)13-21/h3-10H,2,11-14H2,1H3.
What are the key properties of 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide has a molecular weight of 437.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 45372098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).