N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide

C20H25NO5S — CID 39586980

IUPACN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide
SMILESCCOCCOCc1cccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C20H25NO5S/c1-3-25-10-11-26-15-17-7-4-6-16(12-17)14-21-20(22)18-8-5-9-19(13-18)27(2,23)24/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,21,22)
InChIKeyBJFHYUMACCZIBH-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.57
Rot. Bonds10

About N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide (PubChem CID 39586980) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide
PubChem CID39586980
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameN-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide
SMILESCCOCCOCc1cccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C20H25NO5S/c1-3-25-10-11-26-15-17-7-4-6-16(12-17)14-21-20(22)18-8-5-9-19(13-18)27(2,23)24/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,21,22)
InChIKeyBJFHYUMACCZIBH-UHFFFAOYSA-N
XLogP2.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.57
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

3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide
CID 55796196
N-[[4-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)benzamide
CID 37358180
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55838174
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 39590517
N-[(6-methoxynaphthalen-2-yl)methyl]-3-methylsulfonylbenzamide
CID 51317141
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
CID 26454671
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4,5-dimethyl-1H-indole-2-carboxamide
CID 86963718
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-5-methylsulfanylfuran-2-carboxamide
CID 86940542
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 76868296
(2R)-2-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119289195
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
CID 39587833

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide (CID 39586980) is N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide is CCOCCOCc1cccc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is BJFHYUMACCZIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-3-25-10-11-26-15-17-7-4-6-16(12-17)14-21-20(22)18-8-5-9-19(13-18)27(2,23)24/h4-9,12-13H,3,10-11,14-15H2,1-2H3,(H,21,22).
What are the key properties of N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide?
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 391.49 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 39586980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).