2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C32H42FN3O2S — CID 102594321

About 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594321) has the molecular formula C32H42FN3O2S and a molecular weight of 551.77 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 102594321
• Molecular Formula: C32H42FN3O2S
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.30
• IUPAC Name: 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)C)nc2)C3)c(F)c1
• InChI: InChI=1S/C32H42FN3O2S/c1-5-6-7-8-9-10-24-11-15-30(29(33)19-24)35-39(37,38)28-14-13-27-23-36(18-17-26(27)20-28)22-25-12-16-31(34-21-25)32(2,3)4/h11-16,19-21,35H,5-10,17-18,22-23H2,1-4H3
• InChIKey: PKRRKQMWCBOFKF-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594321) is 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)C)nc2)C3)c(F)c1.

What is the InChIKey of 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is PKRRKQMWCBOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O2S/c1-5-6-7-8-9-10-24-11-15-30(29(33)19-24)35-39(37,38)28-14-13-27-23-36(18-17-26(27)20-28)22-25-12-16-31(34-21-25)32(2,3)4/h11-16,19-21,35H,5-10,17-18,22-23H2,1-4H3.

What are the key properties of 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 551.77 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).