2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide

C18H18N2O2S — CID 71853113

IUPAC2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
SMILESCOCc1ccccc1CNC(=O)CSc1cccc(C#N)c1
InChIInChI=1S/C18H18N2O2S/c1-22-12-16-7-3-2-6-15(16)11-20-18(21)13-23-17-8-4-5-14(9-17)10-19/h2-9H,11-13H2,1H3,(H,20,21)
InChIKeyHLIMMNQWAZEJFE-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.11
Rot. Bonds7

About 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide

2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide (PubChem CID 71853113) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
PubChem CID71853113
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
SMILESCOCc1ccccc1CNC(=O)CSc1cccc(C#N)c1
InChIInChI=1S/C18H18N2O2S/c1-22-12-16-7-3-2-6-15(16)11-20-18(21)13-23-17-8-4-5-14(9-17)10-19/h2-9H,11-13H2,1H3,(H,20,21)
InChIKeyHLIMMNQWAZEJFE-UHFFFAOYSA-N
XLogP3.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyanophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 71859901
2-(4-ethoxyphenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32603483
2-(3-ethynylanilino)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 71848786
2-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 60737939
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
2-[(3-chlorophenyl)methylsulfanyl]-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32601859
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 33065953
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78942336
2-(4-methoxyphenyl)sulfanyl-N-(naphthalen-1-ylmethyl)acetamide
CID 112816195
3-(4-bromophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 55998004
3-(4-fluorophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 33066011
2-(4-fluorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 33065353

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide (CID 71853113) is 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide is COCc1ccccc1CNC(=O)CSc1cccc(C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide?
The InChIKey is HLIMMNQWAZEJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-12-16-7-3-2-6-15(16)11-20-18(21)13-23-17-8-4-5-14(9-17)10-19/h2-9H,11-13H2,1H3,(H,20,21).
What are the key properties of 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide?
2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide has a molecular weight of 326.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)sulfanyl-N-[[2-(methoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 71853113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).