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

C25H26N2O4S — CID 16930209

IUPAC2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4ccccc4C)cc3C2)cc1
InChIInChI=1S/C25H26N2O4S/c1-18-7-11-23(12-8-18)32(29,30)27-14-13-20-9-10-22(15-21(20)16-27)26-25(28)17-31-24-6-4-3-5-19(24)2/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyHKFLVPHFSHQCOP-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.07
Rot. Bonds6

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

2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 16930209) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID16930209
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4ccccc4C)cc3C2)cc1
InChIInChI=1S/C25H26N2O4S/c1-18-7-11-23(12-8-18)32(29,30)27-14-13-20-9-10-22(15-21(20)16-27)26-25(28)17-31-24-6-4-3-5-19(24)2/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28)
InChIKeyHKFLVPHFSHQCOP-UHFFFAOYSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930185
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
2-(3,5-dimethylphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930551
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802
2-(2-methylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943033
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
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
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
CID 16930814
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 16930209) is 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4ccccc4C)cc3C2)cc1.
What is the InChIKey of 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is HKFLVPHFSHQCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-18-7-11-23(12-8-18)32(29,30)27-14-13-20-9-10-22(15-21(20)16-27)26-25(28)17-31-24-6-4-3-5-19(24)2/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,28).
What are the key properties of 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 450.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 16930209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).