2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C20H25NO3S2 — CID 99955364

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(SCC(=O)NCCSCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H25NO3S2/c1-15-4-6-16(7-5-15)13-25-11-10-21-20(22)14-26-17-8-9-18(23-2)19(12-17)24-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,22)
InChIKeyNKWJSHXSWDFJOP-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.15
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 99955364) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID99955364
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(SCC(=O)NCCSCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H25NO3S2/c1-15-4-6-16(7-5-15)13-25-11-10-21-20(22)14-26-17-8-9-18(23-2)19(12-17)24-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,22)
InChIKeyNKWJSHXSWDFJOP-UHFFFAOYSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206
2-(3,4-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18277843
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 111032661
2-(3,4-dimethoxyphenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30386499
3,4,5-trimethoxy-N-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 27708107
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 28577640
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
2-(3,4-dimethoxyphenyl)sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 38009327
2-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methylphenyl)propyl]acetamide
CID 132761737

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 99955364) is 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(SCC(=O)NCCSCc2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is NKWJSHXSWDFJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-15-4-6-16(7-5-15)13-25-11-10-21-20(22)14-26-17-8-9-18(23-2)19(12-17)24-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,21,22).
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 391.56 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 99955364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).