N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride

C24H25Br2ClN2O4S — CID 158900432

About N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride

N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride (PubChem CID 158900432) has the molecular formula C24H25Br2ClN2O4S and a molecular weight of 632.80 g/mol. Its IUPAC name is N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride
• PubChem CID: 158900432
• Molecular Formula: C24H25Br2ClN2O4S
• Molecular Weight: 632.80 g/mol
• Exact Mass: 629.96
• IUPAC Name: N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride
• SMILES: COc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl
• InChI: InChI=1S/C24H24Br2N2O4S.ClH/c1-14-20(25)9-15(10-21(14)26)11-22-19-13-23(24(29)12-16(19)7-8-27-22)28-33(30,31)18-5-3-17(32-2)4-6-18;/h3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;1H
• InChIKey: SFMBYCMJGCCWMG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride?

The IUPAC name of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride (CID 158900432) is N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride.

What is the SMILES notation for N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride?

The canonical SMILES for N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)Nc2cc3c(cc2O)CCNC3Cc2cc(Br)c(C)c(Br)c2)cc1.Cl.

What is the InChIKey of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride?

The InChIKey is SFMBYCMJGCCWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N2O4S.ClH/c1-14-20(25)9-15(10-21(14)26)11-22-19-13-23(24(29)12-16(19)7-8-27-22)28-33(30,31)18-5-3-17(32-2)4-6-18;/h3-6,9-10,12-13,22,27-29H,7-8,11H2,1-2H3;1H.

What are the key properties of N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride?

N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride has a molecular weight of 632.80 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,5-dibromo-4-methylphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 158900432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).