2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide

C26H27ClN2O5S — CID 53072127

IUPAC2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(CNC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClN2O5S/c1-33-21-9-12-25(34-2)19(15-21)17-28-26(30)16-24-23-6-4-3-5-18(23)13-14-29(24)35(31,32)22-10-7-20(27)8-11-22/h3-12,15,24H,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyDKZYLSZKKDCEIA-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.35
Rot. Bonds8

About 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide

2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide (PubChem CID 53072127) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
PubChem CID53072127
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c(CNC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H27ClN2O5S/c1-33-21-9-12-25(34-2)19(15-21)17-28-26(30)16-24-23-6-4-3-5-18(23)13-14-29(24)35(31,32)22-10-7-20(27)8-11-22/h3-12,15,24H,13-14,16-17H2,1-2H3,(H,28,30)
InChIKeyDKZYLSZKKDCEIA-UHFFFAOYSA-N
XLogP4.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 92700436
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-[[4-[2-(4-chloroanilino)propan-2-yl]cyclohexyl]methyl]-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 150705035
N-[(2-fluorophenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012649
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 92700154
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
N-[(2-ethoxyphenyl)methyl]-2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53006538
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-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23850612

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide (CID 53072127) is 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide is COc1ccc(OC)c(CNC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
The InChIKey is DKZYLSZKKDCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-33-21-9-12-25(34-2)19(15-21)17-28-26(30)16-24-23-6-4-3-5-18(23)13-14-29(24)35(31,32)22-10-7-20(27)8-11-22/h3-12,15,24H,13-14,16-17H2,1-2H3,(H,28,30).
What are the key properties of 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide?
2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide has a molecular weight of 515.03 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53072127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).