2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C25H26N2O5S — CID 16930454

IUPAC2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1
InChIInChI=1S/C25H26N2O5S/c1-31-22-7-3-18(4-8-22)15-25(28)26-21-6-5-19-13-14-27(17-20(19)16-21)33(29,30)24-11-9-23(32-2)10-12-24/h3-12,16H,13-15,17H2,1-2H3,(H,26,28)
InChIKeyYJXRGNBITYHMBR-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.63
Rot. Bonds7

About 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 16930454) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID16930454
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1
InChIInChI=1S/C25H26N2O5S/c1-31-22-7-3-18(4-8-22)15-25(28)26-21-6-5-19-13-14-27(17-20(19)16-21)33(29,30)24-11-9-23(32-2)10-12-24/h3-12,16H,13-15,17H2,1-2H3,(H,26,28)
InChIKeyYJXRGNBITYHMBR-UHFFFAOYSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
CID 16930505
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
CID 16930392
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930498
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
2-(4-ethoxyphenyl)-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16931008

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 16930454) is 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is COc1ccc(CC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is YJXRGNBITYHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-31-22-7-3-18(4-8-22)15-25(28)26-21-6-5-19-13-14-27(17-20(19)16-21)33(29,30)24-11-9-23(32-2)10-12-24/h3-12,16H,13-15,17H2,1-2H3,(H,26,28).
What are the key properties of 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 466.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 16930454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).