4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide

C16H24F3NO2S2 — CID 166442644

IUPAC4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide
SMILESCCCCC(CCCNS(=O)(=O)c1ccc(C)cc1)SC(F)(F)F
InChIInChI=1S/C16H24F3NO2S2/c1-3-4-6-14(23-16(17,18)19)7-5-12-20-24(21,22)15-10-8-13(2)9-11-15/h8-11,14,20H,3-7,12H2,1-2H3
InChIKeyJWTTVGCGQXHVQK-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.87
Rot. Bonds10

About 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide

4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide (PubChem CID 166442644) has the molecular formula C16H24F3NO2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide
PubChem CID166442644
Molecular FormulaC16H24F3NO2S2
Molecular Weight383.50 g/mol
Exact Mass383.12
IUPAC Name4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide
SMILESCCCCC(CCCNS(=O)(=O)c1ccc(C)cc1)SC(F)(F)F
InChIInChI=1S/C16H24F3NO2S2/c1-3-4-6-14(23-16(17,18)19)7-5-12-20-24(21,22)15-10-8-13(2)9-11-15/h8-11,14,20H,3-7,12H2,1-2H3
InChIKeyJWTTVGCGQXHVQK-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.87
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 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide (CID 166442644) is 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide is CCCCC(CCCNS(=O)(=O)c1ccc(C)cc1)SC(F)(F)F.
What is the InChIKey of 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide?
The InChIKey is JWTTVGCGQXHVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2S2/c1-3-4-6-14(23-16(17,18)19)7-5-12-20-24(21,22)15-10-8-13(2)9-11-15/h8-11,14,20H,3-7,12H2,1-2H3.
What are the key properties of 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide?
4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide has a molecular weight of 383.50 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(trifluoromethylsulfanyl)octyl]benzenesulfonamide is sourced from PubChem (CID 166442644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).