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

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

3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide (PubChem CID 90041157) has the molecular formula C23H31Cl2N3O4S and a molecular weight of 516.49 g/mol. Its IUPAC name is 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name	3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide
PubChem CID	90041157
Molecular Formula	C23H31Cl2N3O4S
Molecular Weight	516.49 g/mol
Exact Mass	515.14
IUPAC Name	3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide
SMILES	CNCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChI	InChI=1S/C23H31Cl2N3O4S/c1-26-6-8-31-10-11-32-9-7-27-33(29,30)19-5-3-4-17(12-19)21-15-28(2)16-22-20(21)13-18(24)14-23(22)25/h3-5,12-14,21,26-27H,6-11,15-16H2,1-2H3/t21-/m0/s1
InChIKey	HUNRZLOXBCRYPY-NRFANRHFSA-N
XLogP	3.10
TPSA	79.90 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide?

The IUPAC name of 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) is 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide.

What is the SMILES notation for 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide?

The canonical SMILES for 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide is CNCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide?

The InChIKey is HUNRZLOXBCRYPY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31Cl2N3O4S/c1-26-6-8-31-10-11-32-9-7-27-33(29,30)19-5-3-4-17(12-19)21-15-28(2)16-22-20(21)13-18(24)14-23(22)25/h3-5,12-14,21,26-27H,6-11,15-16H2,1-2H3/t21-/m0/s1.

What are the key properties of 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide?

3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 516.49 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 90041157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).