3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

C19H23NO4S — CID 9483484

IUPAC3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2cccc(CSC)c2)cc(OC)c1OC
InChIInChI=1S/C19H23NO4S/c1-22-16-9-14(10-17(23-2)18(16)24-3)11-20-19(21)15-7-5-6-13(8-15)12-25-4/h5-10H,11-12H2,1-4H3,(H,20,21)
InChIKeyQSQLVZQWXNKCPR-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.51
Rot. Bonds8

About 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (PubChem CID 9483484) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
PubChem CID9483484
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2cccc(CSC)c2)cc(OC)c1OC
InChIInChI=1S/C19H23NO4S/c1-22-16-9-14(10-17(23-2)18(16)24-3)11-20-19(21)15-7-5-6-13(8-15)12-25-4/h5-10H,11-12H2,1-4H3,(H,20,21)
InChIKeyQSQLVZQWXNKCPR-UHFFFAOYSA-N
XLogP3.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(methylsulfanylmethyl)benzamide
CID 9261943
N-[(3,4,5-trimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 41261586
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114182043
N-(2-methoxyphenyl)-3-(methylsulfanylmethyl)benzamide
CID 29371206
3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111377462
4-(ethylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55875017
4-(phenylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 31446452
3,4-diethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261631
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
N-[(2-chlorophenyl)methyl]-3-(methylsulfanylmethyl)benzamide
CID 9209764
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (CID 9483484) is 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is COc1cc(CNC(=O)c2cccc(CSC)c2)cc(OC)c1OC.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The InChIKey is QSQLVZQWXNKCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-22-16-9-14(10-17(23-2)18(16)24-3)11-20-19(21)15-7-5-6-13(8-15)12-25-4/h5-10H,11-12H2,1-4H3,(H,20,21).
What are the key properties of 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide has a molecular weight of 361.46 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 9483484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).