N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide

C18H21NO2S — CID 9470342

IUPACN-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-14-8-9-17(21-2)16(12-14)18(20)19-10-11-22-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyOMNJYBAOYJURGR-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.67
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide

N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide (PubChem CID 9470342) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
PubChem CID9470342
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
SMILESCOc1ccc(C)cc1C(=O)NCCSCc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-14-8-9-17(21-2)16(12-14)18(20)19-10-11-22-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
InChIKeyOMNJYBAOYJURGR-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.67
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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Related Compounds

N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014
N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 8749675
3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 51196870
2-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28590998
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
3-methoxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]naphthalene-2-carboxamide
CID 92679628
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110761060

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide (CID 9470342) is N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide is COc1ccc(C)cc1C(=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide?
The InChIKey is OMNJYBAOYJURGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-8-9-17(21-2)16(12-14)18(20)19-10-11-22-13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,19,20).
What are the key properties of N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide?
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide has a molecular weight of 315.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide is sourced from PubChem (CID 9470342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).