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

C17H19NO2S — CID 2890397

IUPAC2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)C(C)SCc2ccccc2)c1
InChIInChI=1S/C17H19NO2S/c1-13(21-12-14-7-4-3-5-8-14)17(19)18-15-9-6-10-16(11-15)20-2/h3-11,13H,12H2,1-2H3,(H,18,19)
InChIKeyBDXUWUPMUXJHDV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.96
Rot. Bonds6

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

2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide (PubChem CID 2890397) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide
PubChem CID2890397
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)C(C)SCc2ccccc2)c1
InChIInChI=1S/C17H19NO2S/c1-13(21-12-14-7-4-3-5-8-14)17(19)18-15-9-6-10-16(11-15)20-2/h3-11,13H,12H2,1-2H3,(H,18,19)
InChIKeyBDXUWUPMUXJHDV-UHFFFAOYSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide (CID 2890397) is 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)C(C)SCc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide?
The InChIKey is BDXUWUPMUXJHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13(21-12-14-7-4-3-5-8-14)17(19)18-15-9-6-10-16(11-15)20-2/h3-11,13H,12H2,1-2H3,(H,18,19).
What are the key properties of 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide?
2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide has a molecular weight of 301.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 2890397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).