5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride

C20H26BrCl2N3O4S — CID 169425649

About 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride

5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride (PubChem CID 169425649) has the molecular formula C20H26BrCl2N3O4S and a molecular weight of 555.32 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride
• PubChem CID: 169425649
• Molecular Formula: C20H26BrCl2N3O4S
• Molecular Weight: 555.32 g/mol
• Exact Mass: 553.02
• IUPAC Name: 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride
• SMILES: COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cnc(Cl)c(Br)c1)CC2.Cl
• InChI: InChI=1S/C20H25BrClN3O4S.ClH/c1-28-18-9-14-5-8-25(13-15(14)10-19(18)29-2)7-4-3-6-24-30(26,27)16-11-17(21)20(22)23-12-16;/h9-12,24H,3-8,13H2,1-2H3;1H
• InChIKey: RLVXHJZGIMTBBR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.32
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride?

The IUPAC name of 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride (CID 169425649) is 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride.

What is the SMILES notation for 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride?

The canonical SMILES for 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride is COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cnc(Cl)c(Br)c1)CC2.Cl.

What is the InChIKey of 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride?

The InChIKey is RLVXHJZGIMTBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClN3O4S.ClH/c1-28-18-9-14-5-8-25(13-15(14)10-19(18)29-2)7-4-3-6-24-30(26,27)16-11-17(21)20(22)23-12-16;/h9-12,24H,3-8,13H2,1-2H3;1H.

What are the key properties of 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride?

5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride has a molecular weight of 555.32 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-sulfonamide;hydrochloride is sourced from PubChem (CID 169425649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).