N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

C19H22N2O3S — CID 16943910

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-14(2)19(22)21-11-10-15-8-9-17(12-16(15)13-21)20-25(23,24)18-6-4-3-5-7-18/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyXPHZFCAEPHIQRZ-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.03
Rot. Bonds4

About N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16943910) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16943910
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3)cc2C1
InChIInChI=1S/C19H22N2O3S/c1-14(2)19(22)21-11-10-15-8-9-17(12-16(15)13-21)20-25(23,24)18-6-4-3-5-7-18/h3-9,12,14,20H,10-11,13H2,1-2H3
InChIKeyXPHZFCAEPHIQRZ-UHFFFAOYSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide 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

4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
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-ethylbenzenesulfonamide
CID 16943705
N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)benzenesulfonamide
CID 167097039
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16943910) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3)cc2C1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is XPHZFCAEPHIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-14(2)19(22)21-11-10-15-8-9-17(12-16(15)13-21)20-25(23,24)18-6-4-3-5-7-18/h3-9,12,14,20H,10-11,13H2,1-2H3.
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16943910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).