3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide

C21H27NO4S — CID 27677815

IUPAC3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide
SMILESCCOc1cc(C(=O)NCCSc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C21H27NO4S/c1-4-24-18-14-16(15-19(25-5-2)20(18)26-6-3)21(23)22-12-13-27-17-10-8-7-9-11-17/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,22,23)
InChIKeyNLLQIWIOPYOCRJ-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.40
Rot. Bonds11

About 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide

3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 27677815) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide
PubChem CID27677815
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide
SMILESCCOc1cc(C(=O)NCCSc2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C21H27NO4S/c1-4-24-18-14-16(15-19(25-5-2)20(18)26-6-3)21(23)22-12-13-27-17-10-8-7-9-11-17/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,22,23)
InChIKeyNLLQIWIOPYOCRJ-UHFFFAOYSA-N
XLogP4.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
N-(2-amino-2-phenylethyl)-3,4,5-triethoxybenzamide
CID 119527990
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
3-fluoro-4-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 9483134
3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 38006736
3,4,5-triethoxy-N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575448
3,4,5-triethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 42266222
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 8529507
3,4,5-triethoxy-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 42145585
4-butoxy-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 27887851
N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
CID 16571870
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide (CID 27677815) is 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide is CCOc1cc(C(=O)NCCSc2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is NLLQIWIOPYOCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-24-18-14-16(15-19(25-5-2)20(18)26-6-3)21(23)22-12-13-27-17-10-8-7-9-11-17/h7-11,14-15H,4-6,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide?
3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 389.52 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 27677815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).