N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C22H28N2O4S — CID 35408414

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N2O4S/c1-22(2,24-11-10-17-6-3-4-7-18(17)15-24)16-23-29(25,26)19-8-9-20-21(14-19)28-13-5-12-27-20/h3-4,6-9,14,23H,5,10-13,15-16H2,1-2H3
InChIKeyGXWGZNCGRDBFBT-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.96
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 35408414) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID35408414
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCC(C)(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C22H28N2O4S/c1-22(2,24-11-10-17-6-3-4-7-18(17)15-24)16-23-29(25,26)19-8-9-20-21(14-19)28-13-5-12-27-20/h3-4,6-9,14,23H,5,10-13,15-16H2,1-2H3
InChIKeyGXWGZNCGRDBFBT-UHFFFAOYSA-N
XLogP2.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-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

3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]benzenesulfonamide
CID 35408348
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 86264022
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30717095
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 65113353
3,4-dimethyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzenesulfonamide
CID 4798669
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline
CID 162153943
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420
N-(2-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43064539
1-acetyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 112504860
N-[2-(2-fluorophenyl)-2-methoxypropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71810675

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 35408414) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CC(C)(CNS(=O)(=O)c1ccc2c(c1)OCCCO2)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is GXWGZNCGRDBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,24-11-10-17-6-3-4-7-18(17)15-24)16-23-29(25,26)19-8-9-20-21(14-19)28-13-5-12-27-20/h3-4,6-9,14,23H,5,10-13,15-16H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 416.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 35408414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).