2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H22N2O3S — CID 110300841

IUPAC2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-13-5-4-6-14(2)19(13)20-25(23,24)18-8-7-16-9-10-21(15(3)22)12-17(16)11-18/h4-8,11,20H,9-10,12H2,1-3H3
InChIKeyNLBILTJPAQUWHN-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.01
Rot. Bonds3

About 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110300841) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110300841
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-13-5-4-6-14(2)19(13)20-25(23,24)18-8-7-16-9-10-21(15(3)22)12-17(16)11-18/h4-8,11,20H,9-10,12H2,1-3H3
InChIKeyNLBILTJPAQUWHN-UHFFFAOYSA-N
XLogP3.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide 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

2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110618453
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
2-acetyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984534
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
2-acetyl-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300869
2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 59018219
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110300841) is 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(=O)N1CCc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2C1.
What is the InChIKey of 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is NLBILTJPAQUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-5-4-6-14(2)19(13)20-25(23,24)18-8-7-16-9-10-21(15(3)22)12-17(16)11-18/h4-8,11,20H,9-10,12H2,1-3H3.
What are the key properties of 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 358.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110300841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).