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

C24H25ClFN3O3S2 — CID 18891092

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide
SMILESCN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)c1ccccc1F
InChIInChI=1S/C24H25ClFN3O3S2/c1-28(2)34(31,32)29(23-6-4-3-5-22(23)26)17-18-7-9-19(10-8-18)24(30)27-15-16-33-21-13-11-20(25)12-14-21/h3-14H,15-17H2,1-2H3,(H,27,30)
InChIKeyKWNXEDJYCJYSIW-UHFFFAOYSA-N
MW522.07 g/mol
LogP4.81
Rot. Bonds10

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

N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide (PubChem CID 18891092) has the molecular formula C24H25ClFN3O3S2 and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide
PubChem CID18891092
Molecular FormulaC24H25ClFN3O3S2
Molecular Weight522.07 g/mol
Exact Mass521.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide
SMILESCN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)c1ccccc1F
InChIInChI=1S/C24H25ClFN3O3S2/c1-28(2)34(31,32)29(23-6-4-3-5-22(23)26)17-18-7-9-19(10-8-18)24(30)27-15-16-33-21-13-11-20(25)12-14-21/h3-14H,15-17H2,1-2H3,(H,27,30)
InChIKeyKWNXEDJYCJYSIW-UHFFFAOYSA-N
XLogP4.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-methylbenzamide
CID 99950497
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53283286
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
CID 28569994
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 53283208
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53283224
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92675281
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 53283141
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 132684098
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[methyl(methylsulfonyl)amino]benzamide
CID 2198136
3-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzamide
CID 53283325
ethyl 2-chloro-4-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 46764334
ethyl 2-chloro-5-[[4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzoyl]amino]benzoate
CID 43908588

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide (CID 18891092) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide is CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)c1ccccc1F.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide?
The InChIKey is KWNXEDJYCJYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S2/c1-28(2)34(31,32)29(23-6-4-3-5-22(23)26)17-18-7-9-19(10-8-18)24(30)27-15-16-33-21-13-11-20(25)12-14-21/h3-14H,15-17H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide has a molecular weight of 522.07 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]benzamide is sourced from PubChem (CID 18891092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).