2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C26H26FN5O3S2 — CID 2381467

IUPAC2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C26H26FN5O3S2/c1-3-31(4-2)37(34,35)23-12-8-9-19(17-23)25-29-30-26(32(25)22-10-6-5-7-11-22)36-18-24(33)28-21-15-13-20(27)14-16-21/h5-17H,3-4,18H2,1-2H3,(H,28,33)
InChIKeyHWDKHEMRINEOQS-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.83
Rot. Bonds10

About 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2381467) has the molecular formula C26H26FN5O3S2 and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2381467
Molecular FormulaC26H26FN5O3S2
Molecular Weight539.66 g/mol
Exact Mass539.15
IUPAC Name2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C26H26FN5O3S2/c1-3-31(4-2)37(34,35)23-12-8-9-19(17-23)25-29-30-26(32(25)22-10-6-5-7-11-22)36-18-24(33)28-21-15-13-20(27)14-16-21/h5-17H,3-4,18H2,1-2H3,(H,28,33)
InChIKeyHWDKHEMRINEOQS-UHFFFAOYSA-N
XLogP4.83
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4287401
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090
N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4528610
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3588647
3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2376720
N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4042404
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2376722
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
4-[[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 46829100
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
N-[3-(diethylsulfamoyl)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71905030

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2381467) is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is HWDKHEMRINEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S2/c1-3-31(4-2)37(34,35)23-12-8-9-19(17-23)25-29-30-26(32(25)22-10-6-5-7-11-22)36-18-24(33)28-21-15-13-20(27)14-16-21/h5-17H,3-4,18H2,1-2H3,(H,28,33).
What are the key properties of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 539.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2381467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).