2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide

C27H39NO4S — CID 14995488

IUPAC2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide
SMILESCCCCCCC(Sc1ccc(C(C)(C)C)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C27H39NO4S/c1-8-9-10-11-12-24(33-21-15-13-19(14-16-21)27(2,3)4)26(29)28-25-22(31-6)17-20(30-5)18-23(25)32-7/h13-18,24H,8-12H2,1-7H3,(H,28,29)
InChIKeyZRESWXSCXOOBSX-UHFFFAOYSA-N
MW473.68 g/mol
LogP7.08
Rot. Bonds12

About 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide

2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide (PubChem CID 14995488) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide
PubChem CID14995488
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide
SMILESCCCCCCC(Sc1ccc(C(C)(C)C)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C27H39NO4S/c1-8-9-10-11-12-24(33-21-15-13-19(14-16-21)27(2,3)4)26(29)28-25-22(31-6)17-20(30-5)18-23(25)32-7/h13-18,24H,8-12H2,1-7H3,(H,28,29)
InChIKeyZRESWXSCXOOBSX-UHFFFAOYSA-N
XLogP7.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide (CID 14995488) is 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide is CCCCCCC(Sc1ccc(C(C)(C)C)cc1)C(=O)Nc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide?
The InChIKey is ZRESWXSCXOOBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-8-9-10-11-12-24(33-21-15-13-19(14-16-21)27(2,3)4)26(29)28-25-22(31-6)17-20(30-5)18-23(25)32-7/h13-18,24H,8-12H2,1-7H3,(H,28,29).
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide?
2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide has a molecular weight of 473.68 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide is sourced from PubChem (CID 14995488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).