4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide

C22H28Cl2N2O4S — CID 70912751

IUPAC4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
SMILESCCOCCOCCNS(=O)(=O)c1ccc([C@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C22H28Cl2N2O4S/c1-3-29-10-11-30-9-8-25-31(27,28)18-6-4-16(5-7-18)20-14-26(2)15-21-19(20)12-17(23)13-22(21)24/h4-7,12-13,20,25H,3,8-11,14-15H2,1-2H3/t20-/m1/s1
InChIKeyIFVMIXQGPBSFMK-HXUWFJFHSA-N
MW487.45 g/mol
LogP3.90
Rot. Bonds10

About 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide

4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide (PubChem CID 70912751) has the molecular formula C22H28Cl2N2O4S and a molecular weight of 487.45 g/mol. Its IUPAC name is 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
PubChem CID70912751
Molecular FormulaC22H28Cl2N2O4S
Molecular Weight487.45 g/mol
Exact Mass486.11
IUPAC Name4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide
SMILESCCOCCOCCNS(=O)(=O)c1ccc([C@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1
InChIInChI=1S/C22H28Cl2N2O4S/c1-3-29-10-11-30-9-8-25-31(27,28)18-6-4-16(5-7-18)20-14-26(2)15-21-19(20)12-17(23)13-22(21)24/h4-7,12-13,20,25H,3,8-11,14-15H2,1-2H3/t20-/m1/s1
InChIKeyIFVMIXQGPBSFMK-HXUWFJFHSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]oxamide
CID 89051571
N-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]acetamide
CID 148921097
4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-propylbenzenesulfonamide
CID 91279747
(2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide
CID 89054718
2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]-2-hydroxypropanediamide
CID 157335846
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]benzenesulfonamide;bis(trichloromethyl) carbonate;4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]benzenesulfonamide;1-[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-ethylurea
CID 157182404
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-N'-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 118011678
N-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]-N'-[2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanediamide
CID 155074704
3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 90041157
2-[2-[2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 175036269
3-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propane-1-sulfonic acid
CID 89051623
3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-[2-[2-[[6-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 89095473

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide (CID 70912751) is 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide is CCOCCOCCNS(=O)(=O)c1ccc([C@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)cc1.
What is the InChIKey of 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide?
The InChIKey is IFVMIXQGPBSFMK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28Cl2N2O4S/c1-3-29-10-11-30-9-8-25-31(27,28)18-6-4-16(5-7-18)20-14-26(2)15-21-19(20)12-17(23)13-22(21)24/h4-7,12-13,20,25H,3,8-11,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide?
4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide has a molecular weight of 487.45 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-(2-ethoxyethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 70912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).