2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide

C21H27NO2S — CID 133200276

IUPAC2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide
SMILESCCC(NC(=O)C(C)SCc1ccccc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H27NO2S/c1-5-19(18-11-12-20(24-4)15(2)13-18)22-21(23)16(3)25-14-17-9-7-6-8-10-17/h6-13,16,19H,5,14H2,1-4H3,(H,22,23)
InChIKeyPHPCJPVVZXQKRM-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.89
Rot. Bonds8

About 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide

2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide (PubChem CID 133200276) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide
PubChem CID133200276
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide
SMILESCCC(NC(=O)C(C)SCc1ccccc1)c1ccc(OC)c(C)c1
InChIInChI=1S/C21H27NO2S/c1-5-19(18-11-12-20(24-4)15(2)13-18)22-21(23)16(3)25-14-17-9-7-6-8-10-17/h6-13,16,19H,5,14H2,1-4H3,(H,22,23)
InChIKeyPHPCJPVVZXQKRM-UHFFFAOYSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(2-methoxyphenoxy)propanamide
CID 133160157
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(2-methylphenoxy)propanamide
CID 133166359
N-[1-(4-methoxy-3-methylphenyl)propyl]-2-(3-methoxyphenoxy)propanamide
CID 133186771
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100517764
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369
2-benzylsulfanyl-N-[1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 132666695
2-(2,4-dimethylphenoxy)-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 133178453
(2R)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-[methyl(methylsulfonyl)amino]-2-phenylacetamide
CID 100529007
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-3-phenylmethoxybenzamide
CID 100568849
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-methoxyphenoxy)propanamide
CID 132652272
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide (CID 133200276) is 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide is CCC(NC(=O)C(C)SCc1ccccc1)c1ccc(OC)c(C)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide?
The InChIKey is PHPCJPVVZXQKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-5-19(18-11-12-20(24-4)15(2)13-18)22-21(23)16(3)25-14-17-9-7-6-8-10-17/h6-13,16,19H,5,14H2,1-4H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide?
2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide has a molecular weight of 357.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-(4-methoxy-3-methylphenyl)propyl]propanamide is sourced from PubChem (CID 133200276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).