2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine

C25H34Cl2N2O4S — CID 159647661

About 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine

2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine (PubChem CID 159647661) has the molecular formula C25H34Cl2N2O4S and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine
• PubChem CID: 159647661
• Molecular Formula: C25H34Cl2N2O4S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CC(C)(C)COCCOCCN)c2)C1
• InChI: InChI=1S/C25H34Cl2N2O4S/c1-25(2,16-33-10-9-32-8-7-28)17-34(30,31)20-6-4-5-18(11-20)22-14-29(3)15-23-21(22)12-19(26)13-24(23)27/h4-6,11-13,22H,7-10,14-17,28H2,1-3H3/t22-/m0/s1
• InChIKey: SLLZOTJNYXWIKF-QFIPXVFZSA-N
• XLogP: 4.36
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine?

The IUPAC name of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine (CID 159647661) is 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine.

What is the SMILES notation for 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine?

The canonical SMILES for 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)CC(C)(C)COCCOCCN)c2)C1.

What is the InChIKey of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine?

The InChIKey is SLLZOTJNYXWIKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34Cl2N2O4S/c1-25(2,16-33-10-9-32-8-7-28)17-34(30,31)20-6-4-5-18(11-20)22-14-29(3)15-23-21(22)12-19(26)13-24(23)27/h4-6,11-13,22H,7-10,14-17,28H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine?

2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine has a molecular weight of 529.53 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonyl-2,2-dimethylpropoxy]ethoxy]ethanamine is sourced from PubChem (CID 159647661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).