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

C24H22Br2ClF3N2O4S — CID 18184517

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

N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 18184517) has the molecular formula C24H22Br2ClF3N2O4S and a molecular weight of 686.77 g/mol. Its IUPAC name is N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
• PubChem CID: 18184517
• Molecular Formula: C24H22Br2ClF3N2O4S
• Molecular Weight: 686.77 g/mol
• Exact Mass: 683.93
• IUPAC Name: N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
• SMILES: COc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc32)cc1Br.Cl
• InChI: InChI=1S/C24H21Br2F3N2O4S.ClH/c1-35-23-18(25)8-13(9-19(23)26)10-20-17-12-21(22(32)11-14(17)6-7-30-20)31-36(33,34)16-4-2-15(3-5-16)24(27,28)29;/h2-5,8-9,11-12,20,30-32H,6-7,10H2,1H3;1H
• InChIKey: UQGCSJMCFSOSGP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	6.60
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-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?

The IUPAC name of N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 18184517) is N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.

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

The canonical SMILES for N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is COc1c(Br)cc(CC2NCCc3cc(O)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc32)cc1Br.Cl.

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

The InChIKey is UQGCSJMCFSOSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2F3N2O4S.ClH/c1-35-23-18(25)8-13(9-19(23)26)10-20-17-12-21(22(32)11-14(17)6-7-30-20)31-36(33,34)16-4-2-15(3-5-16)24(27,28)29;/h2-5,8-9,11-12,20,30-32H,6-7,10H2,1H3;1H.

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

N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 686.77 g/mol, XLogP of 6.60, 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-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 18184517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).