5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide

C21H27FN2O3S2 — CID 26635620

IUPAC5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCCSc2ccc(F)cc2)c1
InChIInChI=1S/C21H27FN2O3S2/c1-4-24(5-2)29(26,27)19-12-7-16(3)20(15-19)21(25)23-13-6-14-28-18-10-8-17(22)9-11-18/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,25)
InChIKeyWEHBCGKPCGINBM-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.08
Rot. Bonds10

About 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide

5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide (PubChem CID 26635620) has the molecular formula C21H27FN2O3S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide
PubChem CID26635620
Molecular FormulaC21H27FN2O3S2
Molecular Weight438.59 g/mol
Exact Mass438.14
IUPAC Name5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCCSc2ccc(F)cc2)c1
InChIInChI=1S/C21H27FN2O3S2/c1-4-24(5-2)29(26,27)19-12-7-16(3)20(15-19)21(25)23-13-6-14-28-18-10-8-17(22)9-11-18/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,25)
InChIKeyWEHBCGKPCGINBM-UHFFFAOYSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.08
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

5-(diethylsulfamoyl)-2-fluoro-N-(3-phenylsulfanylpropyl)benzamide
CID 38766346
2-chloro-5-(diethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 27828585
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998
5-(diethylsulfamoyl)-2-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 26177992
N-(3-aminobutyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119496133
4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide
CID 38570369
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-methyl-5-methylsulfanylbenzamide
CID 55532925
2-chloro-5-(diethylsulfamoyl)-N-(4-methoxybutyl)benzamide
CID 55716614
5-(diethylsulfamoyl)-N,N-diethyl-2-methylbenzamide
CID 78777279
5-(diethylsulfamoyl)-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 48731409
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 60566565
5-(diethylsulfamoyl)-2-methyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473171

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide?
The IUPAC name of 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide (CID 26635620) is 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCCSc2ccc(F)cc2)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide?
The InChIKey is WEHBCGKPCGINBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S2/c1-4-24(5-2)29(26,27)19-12-7-16(3)20(15-19)21(25)23-13-6-14-28-18-10-8-17(22)9-11-18/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,25).
What are the key properties of 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide?
5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide has a molecular weight of 438.59 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylbenzamide is sourced from PubChem (CID 26635620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).