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

C26H36Cl2N2O5S — CID 91206194

IUPAC3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide
SMILESCCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(CC)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C26H36Cl2N2O5S/c1-3-9-33-11-13-35-14-12-34-10-8-29-36(31,32)22-7-5-6-20(15-22)24-18-30(4-2)19-25-23(24)16-21(27)17-26(25)28/h5-7,15-17,24,29H,3-4,8-14,18-19H2,1-2H3
InChIKeyIBGHNIHGRAPMDF-UHFFFAOYSA-N
MW559.56 g/mol
LogP4.70
Rot. Bonds15

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

3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide (PubChem CID 91206194) has the molecular formula C26H36Cl2N2O5S and a molecular weight of 559.56 g/mol. Its IUPAC name is 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide
PubChem CID91206194
Molecular FormulaC26H36Cl2N2O5S
Molecular Weight559.56 g/mol
Exact Mass558.17
IUPAC Name3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide
SMILESCCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(CC)Cc3c(Cl)cc(Cl)cc32)c1
InChIInChI=1S/C26H36Cl2N2O5S/c1-3-9-33-11-13-35-14-12-34-10-8-29-36(31,32)22-7-5-6-20(15-22)24-18-30(4-2)19-25-23(24)16-21(27)17-26(25)28/h5-7,15-17,24,29H,3-4,8-14,18-19H2,1-2H3
InChIKeyIBGHNIHGRAPMDF-UHFFFAOYSA-N
XLogP4.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide?
The IUPAC name of 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide (CID 91206194) is 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide is CCCOCCOCCOCCNS(=O)(=O)c1cccc(C2CN(CC)Cc3c(Cl)cc(Cl)cc32)c1.
What is the InChIKey of 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide?
The InChIKey is IBGHNIHGRAPMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2N2O5S/c1-3-9-33-11-13-35-14-12-34-10-8-29-36(31,32)22-7-5-6-20(15-22)24-18-30(4-2)19-25-23(24)16-21(27)17-26(25)28/h5-7,15-17,24,29H,3-4,8-14,18-19H2,1-2H3.
What are the key properties of 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide?
3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide has a molecular weight of 559.56 g/mol, XLogP of 4.70, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 91206194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).