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

C28H31N3O4S — CID 53071001

IUPAC2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C28H31N3O4S/c1-19-8-11-22(12-9-19)18-29-28(33)17-26-24-7-5-4-6-23(24)14-15-31(26)36(34,35)27-16-20(2)10-13-25(27)30-21(3)32/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyCWFPHTJUDVALSE-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.26
Rot. Bonds7

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

2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 53071001) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID53071001
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C28H31N3O4S/c1-19-8-11-22(12-9-19)18-29-28(33)17-26-24-7-5-4-6-23(24)14-15-31(26)36(34,35)27-16-20(2)10-13-25(27)30-21(3)32/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyCWFPHTJUDVALSE-UHFFFAOYSA-N
XLogP4.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 53071005
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 53012720
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
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
N-[(3-methoxyphenyl)methyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012638
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
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 95069074
N-[4-[[(1R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
CID 95069118
2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53012593
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 53071001) is 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2C1CC(=O)NCc1ccc(C)cc1.
What is the InChIKey of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is CWFPHTJUDVALSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-19-8-11-22(12-9-19)18-29-28(33)17-26-24-7-5-4-6-23(24)14-15-31(26)36(34,35)27-16-20(2)10-13-25(27)30-21(3)32/h4-13,16,26H,14-15,17-18H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 505.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamido-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53071001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).