N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C28H41FN2O2S — CID 102594336

IUPACN-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCCCCC)C3)c(F)c1
InChIInChI=1S/C28H41FN2O2S/c1-3-5-7-9-10-12-23-13-16-28(27(29)20-23)30-34(32,33)26-15-14-25-22-31(18-11-8-6-4-2)19-17-24(25)21-26/h13-16,20-21,30H,3-12,17-19,22H2,1-2H3
InChIKeyDMIIHUWNLIWYFB-UHFFFAOYSA-N
MW488.71 g/mol
LogP7.08
Rot. Bonds14

About N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594336) has the molecular formula C28H41FN2O2S and a molecular weight of 488.71 g/mol. Its IUPAC name is N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID102594336
Molecular FormulaC28H41FN2O2S
Molecular Weight488.71 g/mol
Exact Mass488.29
IUPAC NameN-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCCCCC)C3)c(F)c1
InChIInChI=1S/C28H41FN2O2S/c1-3-5-7-9-10-12-23-13-16-28(27(29)20-23)30-34(32,33)26-15-14-25-22-31(18-11-8-6-4-2)19-17-24(25)21-26/h13-16,20-21,30H,3-12,17-19,22H2,1-2H3
InChIKeyDMIIHUWNLIWYFB-UHFFFAOYSA-N
XLogP7.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594336) is N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCCCCC)C3)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is DMIIHUWNLIWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O2S/c1-3-5-7-9-10-12-23-13-16-28(27(29)20-23)30-34(32,33)26-15-14-25-22-31(18-11-8-6-4-2)19-17-24(25)21-26/h13-16,20-21,30H,3-12,17-19,22H2,1-2H3.
What are the key properties of N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 488.71 g/mol, XLogP of 7.08, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-heptylphenyl)-2-hexyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).