N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide

C28H28N2O4S — CID 91551677

IUPACN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NS(=O)(=O)C=Cc3ccccc3)cc1)=NC(C)(C)C2
InChIInChI=1S/C28H28N2O4S/c1-28(2)19-22-11-14-24(34-3)17-25(22)26(29-28)18-27(31)21-9-12-23(13-10-21)30-35(32,33)16-15-20-7-5-4-6-8-20/h4-17,30H,18-19H2,1-3H3
InChIKeyDXEHZACCIZXGIN-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.50
Rot. Bonds8

About N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide (PubChem CID 91551677) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
PubChem CID91551677
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC NameN-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NS(=O)(=O)C=Cc3ccccc3)cc1)=NC(C)(C)C2
InChIInChI=1S/C28H28N2O4S/c1-28(2)19-22-11-14-24(34-3)17-25(22)26(29-28)18-27(31)21-9-12-23(13-10-21)30-35(32,33)16-15-20-7-5-4-6-8-20/h4-17,30H,18-19H2,1-3H3
InChIKeyDXEHZACCIZXGIN-UHFFFAOYSA-N
XLogP5.50
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
CID 91032324
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide
CID 90771338
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide (CID 91551677) is N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NS(=O)(=O)C=Cc3ccccc3)cc1)=NC(C)(C)C2.
What is the InChIKey of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
The InChIKey is DXEHZACCIZXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-28(2)19-22-11-14-24(34-3)17-25(22)26(29-28)18-27(31)21-9-12-23(13-10-21)30-35(32,33)16-15-20-7-5-4-6-8-20/h4-17,30H,18-19H2,1-3H3.
What are the key properties of N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 91551677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).