2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C27H31FN2O3S — CID 118074354

About 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074354) has the molecular formula C27H31FN2O3S and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 118074354
• Molecular Formula: C27H31FN2O3S
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.20
• IUPAC Name: 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(O)cc4F)ccc3C2)cc1
• InChI: InChI=1S/C27H31FN2O3S/c1-27(2,3)22-7-4-19(5-8-22)12-14-30-15-13-20-16-24(10-6-21(20)18-30)34(32,33)29-26-11-9-23(31)17-25(26)28/h4-11,16-17,29,31H,12-15,18H2,1-3H3
• InChIKey: KNBSRDQGUCYETL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074354) is 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(O)cc4F)ccc3C2)cc1.

What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is KNBSRDQGUCYETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3S/c1-27(2,3)22-7-4-19(5-8-22)12-14-30-15-13-20-16-24(10-6-21(20)18-30)34(32,33)29-26-11-9-23(31)17-25(26)28/h4-11,16-17,29,31H,12-15,18H2,1-3H3.

What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 482.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).