2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide

C18H21NO3S — CID 2890203

IUPAC2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)SCc2ccccc2)cc1OC
InChIInChI=1S/C18H21NO3S/c1-13(23-12-14-7-5-4-6-8-14)18(20)19-15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20)
InChIKeyWDPUUICEGYWJOT-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.96
Rot. Bonds7

About 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide

2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 2890203) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID2890203
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)SCc2ccccc2)cc1OC
InChIInChI=1S/C18H21NO3S/c1-13(23-12-14-7-5-4-6-8-14)18(20)19-15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20)
InChIKeyWDPUUICEGYWJOT-UHFFFAOYSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-Dimethoxyphenyl)acetamide
CID 244160
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(1,3-benzodioxol-5-yl)-2-(ethylsulfanyl)benzamide
CID 1094117
N-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxamide
CID 1247262
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phenylsulfanyl)acetamide
CID 2121892
2-(benzylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 2889957
2-(benzylthio)-N-(3-methoxyphenyl)propanamide
CID 2890397
N-(4,5-dimethoxy-2-methylphenyl)-2-thiophen-3-ylacetamide
CID 7751189
N-(3,4-dimethoxyphenyl)-2-(methylthio)benzamide
CID 798384
N-(3-methoxyphenyl)-3-phenylpropanamide
CID 675010
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropanamide
CID 873732

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide (CID 2890203) is 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)SCc2ccccc2)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is WDPUUICEGYWJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(23-12-14-7-5-4-6-8-14)18(20)19-15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20).
What are the key properties of 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide?
2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 2890203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).