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

C28H28N2O4S — CID 91032324

IUPACN-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NS(=O)(=O)C=Cc3ccccc3)c1)=NC(C)(C)C2
InChIInChI=1S/C28H28N2O4S/c1-28(2)19-22-12-13-24(34-3)17-25(22)26(29-28)18-27(31)21-10-7-11-23(16-21)30-35(32,33)15-14-20-8-5-4-6-9-20/h4-17,30H,18-19H2,1-3H3
InChIKeyDCTYULMKTUAKOC-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.50
Rot. Bonds8

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

N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide (PubChem CID 91032324) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
PubChem CID91032324
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC NameN-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NS(=O)(=O)C=Cc3ccccc3)c1)=NC(C)(C)C2
InChIInChI=1S/C28H28N2O4S/c1-28(2)19-22-12-13-24(34-3)17-25(22)26(29-28)18-27(31)21-10-7-11-23(16-21)30-35(32,33)15-14-20-8-5-4-6-9-20/h4-17,30H,18-19H2,1-3H3
InChIKeyDCTYULMKTUAKOC-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

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Related Compounds

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide
CID 91551677
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
2,5-dimethoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzenesulfonamide
CID 90771338
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide (CID 91032324) is N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NS(=O)(=O)C=Cc3ccccc3)c1)=NC(C)(C)C2.
What is the InChIKey of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
The InChIKey is DCTYULMKTUAKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-28(2)19-22-12-13-24(34-3)17-25(22)26(29-28)18-27(31)21-10-7-11-23(16-21)30-35(32,33)15-14-20-8-5-4-6-9-20/h4-17,30H,18-19H2,1-3H3.
What are the key properties of N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide?
N-[3-[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-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 91032324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).