N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide

C21H26N2O3S — CID 16943703

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C21H26N2O3S/c1-15(24)23-12-11-16-5-8-19(13-17(16)14-23)22-27(25,26)20-9-6-18(7-10-20)21(2,3)4/h5-10,13,22H,11-12,14H2,1-4H3
InChIKeySIFGMHKGSLEQAO-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.69
Rot. Bonds3

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide (PubChem CID 16943703) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
PubChem CID16943703
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
SMILESCC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C21H26N2O3S/c1-15(24)23-12-11-16-5-8-19(13-17(16)14-23)22-27(25,26)20-9-6-18(7-10-20)21(2,3)4/h5-10,13,22H,11-12,14H2,1-4H3
InChIKeySIFGMHKGSLEQAO-UHFFFAOYSA-N
XLogP3.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide with MolForge

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Related Compounds

4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
CID 16943758
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide (CID 16943703) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide is CC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide?
The InChIKey is SIFGMHKGSLEQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(24)23-12-11-16-5-8-19(13-17(16)14-23)22-27(25,26)20-9-6-18(7-10-20)21(2,3)4/h5-10,13,22H,11-12,14H2,1-4H3.
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 16943703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).