3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide

C17H20N2O3S — CID 133312538

IUPAC3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(NCc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C17H20N2O3S/c1-3-23(21,22)16-9-7-15(8-10-16)19-12-13-5-4-6-14(11-13)17(20)18-2/h4-11,19H,3,12H2,1-2H3,(H,18,20)
InChIKeyKQRDATYUQZGSDG-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.45
Rot. Bonds6

About 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide

3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide (PubChem CID 133312538) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide
PubChem CID133312538
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(NCc2cccc(C(=O)NC)c2)cc1
InChIInChI=1S/C17H20N2O3S/c1-3-23(21,22)16-9-7-15(8-10-16)19-12-13-5-4-6-14(11-13)17(20)18-2/h4-11,19H,3,12H2,1-2H3,(H,18,20)
InChIKeyKQRDATYUQZGSDG-UHFFFAOYSA-N
XLogP2.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethylsulfonylanilino)methyl]phenol
CID 43689674
N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline
CID 60871436
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-ethyl-N-methylbenzamide
CID 59115297
3-[(3-methoxyphenyl)methylamino]-N-methylbenzamide
CID 28650224
4-[(4-ethylsulfonylanilino)methyl]-2-fluorophenol
CID 107685446
3-[(3,4-dibromophenyl)methylamino]-N-methylbenzamide
CID 115743476
3-(2,2-dimethylpropanoylamino)-N-(4-ethylsulfonylphenyl)benzamide
CID 35781376
3-[(ethenylamino)methyl]-N-methylbenzamide
CID 156799319
N-methyl-3-(pyridin-4-ylmethylamino)benzamide
CID 28650269
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-methylbenzamide
CID 133335514

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide?
The IUPAC name of 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide (CID 133312538) is 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide is CCS(=O)(=O)c1ccc(NCc2cccc(C(=O)NC)c2)cc1.
What is the InChIKey of 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide?
The InChIKey is KQRDATYUQZGSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-23(21,22)16-9-7-15(8-10-16)19-12-13-5-4-6-14(11-13)17(20)18-2/h4-11,19H,3,12H2,1-2H3,(H,18,20).
What are the key properties of 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide?
3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide has a molecular weight of 332.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide is sourced from PubChem (CID 133312538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).