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

C26H28N2O4S — CID 53012638

IUPACN-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCOc1cccc(CNC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19-10-12-23(13-11-19)33(30,31)28-15-14-21-7-3-4-9-24(21)25(28)17-26(29)27-18-20-6-5-8-22(16-20)32-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyWZGOPCQCQBZFCX-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.00
Rot. Bonds7

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

N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 53012638) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID53012638
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCOc1cccc(CNC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19-10-12-23(13-11-19)33(30,31)28-15-14-21-7-3-4-9-24(21)25(28)17-26(29)27-18-20-6-5-8-22(16-20)32-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyWZGOPCQCQBZFCX-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
N-[(4-ethylphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012658
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
2-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 53072127
N-(3-methoxypropyl)-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92699924
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-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
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 N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 53012638) is N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is COc1cccc(CNC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is WZGOPCQCQBZFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19-10-12-23(13-11-19)33(30,31)28-15-14-21-7-3-4-9-24(21)25(28)17-26(29)27-18-20-6-5-8-22(16-20)32-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,27,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 53012638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).