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

C34H45FN2O2S — CID 102594315

IUPAC2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIInChI=1S/C34H45FN2O2S/c1-5-6-7-8-9-10-27-13-18-33(32(35)23-27)36-40(38,39)31-17-14-29-25-37(22-20-28(29)24-31)21-19-26-11-15-30(16-12-26)34(2,3)4/h11-18,23-24,36H,5-10,19-22,25H2,1-4H3
InChIKeySLPXPEHGGKZYFG-UHFFFAOYSA-N
MW564.81 g/mol
LogP8.04
Rot. Bonds12

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

2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594315) has the molecular formula C34H45FN2O2S and a molecular weight of 564.81 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID102594315
Molecular FormulaC34H45FN2O2S
Molecular Weight564.81 g/mol
Exact Mass564.32
IUPAC Name2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1
InChIInChI=1S/C34H45FN2O2S/c1-5-6-7-8-9-10-27-13-18-33(32(35)23-27)36-40(38,39)31-17-14-29-25-37(22-20-28(29)24-31)21-19-26-11-15-30(16-12-26)34(2,3)4/h11-18,23-24,36H,5-10,19-22,25H2,1-4H3
InChIKeySLPXPEHGGKZYFG-UHFFFAOYSA-N
XLogP8.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 58.04
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 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594315) is 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(CCc2ccc(C(C)(C)C)cc2)C3)c(F)c1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is SLPXPEHGGKZYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O2S/c1-5-6-7-8-9-10-27-13-18-33(32(35)23-27)36-40(38,39)31-17-14-29-25-37(22-20-28(29)24-31)21-19-26-11-15-30(16-12-26)34(2,3)4/h11-18,23-24,36H,5-10,19-22,25H2,1-4H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 564.81 g/mol, XLogP of 8.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).