N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide

C28H34FNO3S — CID 134949856

IUPACN-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
SMILESCOc1ccccc1CCCC(F)CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H34FNO3S/c1-21-19-22(2)28(23(3)20-21)30(34(31,32)26-14-6-5-7-15-26)18-17-25(29)13-10-12-24-11-8-9-16-27(24)33-4/h5-9,11,14-16,19-20,25H,10,12-13,17-18H2,1-4H3
InChIKeyUAWLCRZBYITPSX-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.57
Rot. Bonds11

About N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide

N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide (PubChem CID 134949856) has the molecular formula C28H34FNO3S and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
PubChem CID134949856
Molecular FormulaC28H34FNO3S
Molecular Weight483.65 g/mol
Exact Mass483.22
IUPAC NameN-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide
SMILESCOc1ccccc1CCCC(F)CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H34FNO3S/c1-21-19-22(2)28(23(3)20-21)30(34(31,32)26-14-6-5-7-15-26)18-17-25(29)13-10-12-24-11-8-9-16-27(24)33-4/h5-9,11,14-16,19-20,25H,10,12-13,17-18H2,1-4H3
InChIKeyUAWLCRZBYITPSX-UHFFFAOYSA-N
XLogP6.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide?
The IUPAC name of N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide (CID 134949856) is N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide is COc1ccccc1CCCC(F)CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide?
The InChIKey is UAWLCRZBYITPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3S/c1-21-19-22(2)28(23(3)20-21)30(34(31,32)26-14-6-5-7-15-26)18-17-25(29)13-10-12-24-11-8-9-16-27(24)33-4/h5-9,11,14-16,19-20,25H,10,12-13,17-18H2,1-4H3.
What are the key properties of N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide?
N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide has a molecular weight of 483.65 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-6-(2-methoxyphenyl)hexyl]-N-(2,4,6-trimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 134949856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).