N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide

C24H24I2N2O4S — CID 10190802

About N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide

N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide (PubChem CID 10190802) has the molecular formula C24H24I2N2O4S and a molecular weight of 690.34 g/mol. Its IUPAC name is N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide
• PubChem CID: 10190802
• Molecular Formula: C24H24I2N2O4S
• Molecular Weight: 690.34 g/mol
• Exact Mass: 689.95
• IUPAC Name: N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide
• SMILES: COc1c(I)cc(C[C@@H]2NCCc3cc(O)c(NS(=O)(=O)c4ccc(C)cc4)cc32)cc1I
• InChI: InChI=1S/C24H24I2N2O4S/c1-14-3-5-17(6-4-14)33(30,31)28-22-13-18-16(12-23(22)29)7-8-27-21(18)11-15-9-19(25)24(32-2)20(26)10-15/h3-6,9-10,12-13,21,27-29H,7-8,11H2,1-2H3/t21-/m0/s1
• InChIKey: JRGUROLQXCCXNO-NRFANRHFSA-N
• XLogP: 5.15
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.34
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide (CID 10190802) is N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide is COc1c(I)cc(C[C@@H]2NCCc3cc(O)c(NS(=O)(=O)c4ccc(C)cc4)cc32)cc1I.

What is the InChIKey of N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide?

The InChIKey is JRGUROLQXCCXNO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24I2N2O4S/c1-14-3-5-17(6-4-14)33(30,31)28-22-13-18-16(12-23(22)29)7-8-27-21(18)11-15-9-19(25)24(32-2)20(26)10-15/h3-6,9-10,12-13,21,27-29H,7-8,11H2,1-2H3/t21-/m0/s1.

What are the key properties of N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide?

N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide has a molecular weight of 690.34 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10190802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).