N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide

C22H19BrN2O3S — CID 16930774

IUPACN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
SMILESO=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccccc1Br
InChIInChI=1S/C22H19BrN2O3S/c23-21-9-5-4-8-20(21)22(26)24-18-11-10-16-12-13-25(15-17(16)14-18)29(27,28)19-6-2-1-3-7-19/h1-11,14H,12-13,15H2,(H,24,26)
InChIKeyMSJUMNVQGNIVER-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.45
Rot. Bonds4

About N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide (PubChem CID 16930774) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
PubChem CID16930774
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
SMILESO=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccccc1Br
InChIInChI=1S/C22H19BrN2O3S/c23-21-9-5-4-8-20(21)22(26)24-18-11-10-16-12-13-25(15-17(16)14-18)29(27,28)19-6-2-1-3-7-19/h1-11,14H,12-13,15H2,(H,24,26)
InChIKeyMSJUMNVQGNIVER-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
2-bromo-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2673412
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide (CID 16930774) is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide is O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccccc1Br.
What is the InChIKey of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide?
The InChIKey is MSJUMNVQGNIVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c23-21-9-5-4-8-20(21)22(26)24-18-11-10-16-12-13-25(15-17(16)14-18)29(27,28)19-6-2-1-3-7-19/h1-11,14H,12-13,15H2,(H,24,26).
What are the key properties of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide?
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide has a molecular weight of 471.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide is sourced from PubChem (CID 16930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).