2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

C23H22BrN3O3S — CID 53012695

IUPAC2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1)NCc1ccccn1
InChIInChI=1S/C23H22BrN3O3S/c24-18-8-10-20(11-9-18)31(29,30)27-14-12-17-5-1-2-7-21(17)22(27)15-23(28)26-16-19-6-3-4-13-25-19/h1-11,13,22H,12,14-16H2,(H,26,28)
InChIKeyVJNZZVVWRHGUBS-UHFFFAOYSA-N
MW500.42 g/mol
LogP3.84
Rot. Bonds6

About 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 53012695) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID53012695
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1)NCc1ccccn1
InChIInChI=1S/C23H22BrN3O3S/c24-18-8-10-20(11-9-18)31(29,30)27-14-12-17-5-1-2-7-21(17)22(27)15-23(28)26-16-19-6-3-4-13-25-19/h1-11,13,22H,12,14-16H2,(H,26,28)
InChIKeyVJNZZVVWRHGUBS-UHFFFAOYSA-N
XLogP3.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 93076296
2-[(1S)-2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 95069156
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 51720530
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 45494569
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
N-(furan-2-ylmethyl)-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700548
N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53006538
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 92700436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 53012695) is 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Br)cc1)NCc1ccccn1.
What is the InChIKey of 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is VJNZZVVWRHGUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c24-18-8-10-20(11-9-18)31(29,30)27-14-12-17-5-1-2-7-21(17)22(27)15-23(28)26-16-19-6-3-4-13-25-19/h1-11,13,22H,12,14-16H2,(H,26,28).
What are the key properties of 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 500.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 53012695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).