N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide

C23H31NO2S — CID 133239632

IUPACN-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C23H31NO2S/c1-3-5-9-19(4-2)18-24-23(25)20-12-14-21(15-13-20)26-16-17-27-22-10-7-6-8-11-22/h6-8,10-15,19H,3-5,9,16-18H2,1-2H3,(H,24,25)
InChIKeyJHRAPSNYSZDAJX-UHFFFAOYSA-N
MW385.57 g/mol
LogP5.80
Rot. Bonds12

About N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide

N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 133239632) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID133239632
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC NameN-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C23H31NO2S/c1-3-5-9-19(4-2)18-24-23(25)20-12-14-21(15-13-20)26-16-17-27-22-10-7-6-8-11-22/h6-8,10-15,19H,3-5,9,16-18H2,1-2H3,(H,24,25)
InChIKeyJHRAPSNYSZDAJX-UHFFFAOYSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-2-ethylhexyl]-4-octoxybenzamide
CID 125462791
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
4-butoxy-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 27887851
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
4-butoxy-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 2433841
[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
N-[(2R)-2-ethylpentyl]benzamide
CID 2334822
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide (CID 133239632) is N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide is CCCCC(CC)CNC(=O)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is JHRAPSNYSZDAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-3-5-9-19(4-2)18-24-23(25)20-12-14-21(15-13-20)26-16-17-27-22-10-7-6-8-11-22/h6-8,10-15,19H,3-5,9,16-18H2,1-2H3,(H,24,25).
What are the key properties of N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide?
N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 385.57 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 133239632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).