4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide

C22H21FN2O3S2 — CID 28591606

IUPAC4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-3-25(30(27,28)21-13-11-20(29-2)12-14-21)19-9-7-16(8-10-19)22(26)24-18-6-4-5-17(23)15-18/h4-15H,3H2,1-2H3,(H,24,26)
InChIKeyJOKHPLUVBVQYTJ-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.02
Rot. Bonds7

About 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide (PubChem CID 28591606) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
PubChem CID28591606
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
SMILESCCN(c1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-3-25(30(27,28)21-13-11-20(29-2)12-14-21)19-9-7-16(8-10-19)22(26)24-18-6-4-5-17(23)15-18/h4-15H,3H2,1-2H3,(H,24,26)
InChIKeyJOKHPLUVBVQYTJ-UHFFFAOYSA-N
XLogP5.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-propan-2-yloxyphenyl)benzamide
CID 28591644
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 99940708
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
N-(3-fluorophenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 9412389
N-(2,5-difluorophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2711419
4-[ethyl(phenyl)sulfamoyl]-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 30806172
4-[ethyl(phenyl)sulfamoyl]-N-pyridin-4-ylbenzamide
CID 24980451
4-[benzyl(methyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 23885342
N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 43882838
2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43882811
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)benzamide
CID 28591624

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide?
The IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide (CID 28591606) is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide is CCN(c1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide?
The InChIKey is JOKHPLUVBVQYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-3-25(30(27,28)21-13-11-20(29-2)12-14-21)19-9-7-16(8-10-19)22(26)24-18-6-4-5-17(23)15-18/h4-15H,3H2,1-2H3,(H,24,26).
What are the key properties of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide?
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide has a molecular weight of 444.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 28591606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).