N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C32H41FN2O4S — CID 118074271

About N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074271) has the molecular formula C32H41FN2O4S and a molecular weight of 568.76 g/mol. Its IUPAC name is N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 118074271
• Molecular Formula: C32H41FN2O4S
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.28
• IUPAC Name: N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)CO)cc2)C3)c(F)c1
• InChI: InChI=1S/C32H41FN2O4S/c1-4-5-6-7-18-39-28-13-15-31(30(33)20-28)34-40(37,38)29-14-10-26-22-35(17-16-25(26)19-29)21-24-8-11-27(12-9-24)32(2,3)23-36/h8-15,19-20,34,36H,4-7,16-18,21-23H2,1-3H3
• InChIKey: DYJSUQASOZYRTL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074271) is N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(C(C)(C)CO)cc2)C3)c(F)c1.

What is the InChIKey of N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is DYJSUQASOZYRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O4S/c1-4-5-6-7-18-39-28-13-15-31(30(33)20-28)34-40(37,38)29-14-10-26-22-35(17-16-25(26)19-29)21-24-8-11-27(12-9-24)32(2,3)23-36/h8-15,19-20,34,36H,4-7,16-18,21-23H2,1-3H3.

What are the key properties of N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 568.76 g/mol, XLogP of 6.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).