4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide

C24H26FN3O3S2 — CID 28569994

IUPAC4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
SMILESCCSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C24H26FN3O3S2/c1-4-32-23-12-8-6-10-21(23)26-24(29)19-15-13-18(14-16-19)17-28(33(30,31)27(2)3)22-11-7-5-9-20(22)25/h5-16H,4,17H2,1-3H3,(H,26,29)
InChIKeyXJLQGCSQWJPXLA-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.00
Rot. Bonds9

About 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide

4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide (PubChem CID 28569994) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
PubChem CID28569994
Molecular FormulaC24H26FN3O3S2
Molecular Weight487.62 g/mol
Exact Mass487.14
IUPAC Name4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
SMILESCCSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C24H26FN3O3S2/c1-4-32-23-12-8-6-10-21(23)26-24(29)19-15-13-18(14-16-19)17-28(33(30,31)27(2)3)22-11-7-5-9-20(22)25/h5-16H,4,17H2,1-3H3,(H,26,29)
InChIKeyXJLQGCSQWJPXLA-UHFFFAOYSA-N
XLogP5.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92675281
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53283286
3-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzamide
CID 53283325
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide
CID 18891092
2-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 18891129
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 53283141
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 53283208
ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 43908588
ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 46764334
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53283224
N-[(4-chlorophenyl)methyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-methylbenzamide
CID 99950497
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 100502734

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide?
The IUPAC name of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide (CID 28569994) is 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide?
The canonical SMILES for 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide is CCSc1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide?
The InChIKey is XJLQGCSQWJPXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S2/c1-4-32-23-12-8-6-10-21(23)26-24(29)19-15-13-18(14-16-19)17-28(33(30,31)27(2)3)22-11-7-5-9-20(22)25/h5-16H,4,17H2,1-3H3,(H,26,29).
What are the key properties of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide?
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide has a molecular weight of 487.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide is sourced from PubChem (CID 28569994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).