3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide

C17H19NO2S — CID 8797275

IUPAC3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-20-16-10-6-5-9-15(16)18-17(19)11-12-21-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,19)
InChIKeyBNGIVDNNJZQQIZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.96
Rot. Bonds7

About 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide

3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide (PubChem CID 8797275) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
PubChem CID8797275
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-20-16-10-6-5-9-15(16)18-17(19)11-12-21-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,19)
InChIKeyBNGIVDNNJZQQIZ-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.96
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

3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080
3-(2-amino-2-methylpropyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 66223813
2-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
CID 81228987
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
2-[(2-benzylsulfanylacetyl)-propylamino]-N-(2-methoxyphenyl)acetamide
CID 8620896
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N,3-bis(2-methoxyphenyl)propanamide
CID 17394407
3-(2,6-dimethoxyphenyl)-N-(2-methoxyphenyl)propanamide
CID 100789518
4,4,4-trifluoro-N-(2-methoxyphenyl)butanamide
CID 155941258

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide (CID 8797275) is 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide?
The InChIKey is BNGIVDNNJZQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-16-10-6-5-9-15(16)18-17(19)11-12-21-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,18,19).
What are the key properties of 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide?
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide has a molecular weight of 301.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 8797275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).