4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide

C22H28FN5O3S — CID 25025829

IUPAC4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCOCCN(C)Cc1nc(Cc2cc(C)ccc2C)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C22H28FN5O3S/c1-15-5-6-16(2)17(11-15)12-22-25-21(14-27(3)9-10-31-4)26-28(22)20-8-7-18(13-19(20)23)32(24,29)30/h5-8,11,13H,9-10,12,14H2,1-4H3,(H2,24,29,30)
InChIKeyLXWNKTSMAFZXQK-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.34
Rot. Bonds9

About 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide

4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide (PubChem CID 25025829) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
PubChem CID25025829
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
SMILESCOCCN(C)Cc1nc(Cc2cc(C)ccc2C)n(-c2ccc(S(N)(=O)=O)cc2F)n1
InChIInChI=1S/C22H28FN5O3S/c1-15-5-6-16(2)17(11-15)12-22-25-21(14-27(3)9-10-31-4)26-28(22)20-8-7-18(13-19(20)23)32(24,29)30/h5-8,11,13H,9-10,12,14H2,1-4H3,(H2,24,29,30)
InChIKeyLXWNKTSMAFZXQK-UHFFFAOYSA-N
XLogP2.34
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-Fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]benzenesulfonamide
CID 9976817
4-[5-(4-Fluorophenyl)-3-propoxy-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10045059
4-[5-(3,4-Dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10250128
4-[3-Ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10428717
4-[5-[(2,5-Dimethylphenyl)methyl]-3-(hydroxymethyl)-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide
CID 24960157
[5-[(2,5-Dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)acetate
CID 24960519
[5-[(2,5-Dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2-(2-nitrooxyethoxy)ethyl carbonate
CID 24960885
[5-[(2,5-Dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 4-nitrooxybutyl carbonate
CID 24960886
[5-[(2,5-Dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 3-nitrooxypropyl carbonate
CID 24960887
[5-[(2,5-Dimethylphenyl)methyl]-1-(2-fluoro-4-sulfamoylphenyl)-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
CID 24961254
[1-[4-(Acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl 2,2-dimethyl-3-nitrooxypropanoate
CID 24961256
[1-[4-(Acetylsulfamoyl)-2-fluorophenyl]-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methyl nitrate
CID 24961257

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide (CID 25025829) is 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide is COCCN(C)Cc1nc(Cc2cc(C)ccc2C)n(-c2ccc(S(N)(=O)=O)cc2F)n1.
What is the InChIKey of 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
The InChIKey is LXWNKTSMAFZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-15-5-6-16(2)17(11-15)12-22-25-21(14-27(3)9-10-31-4)26-28(22)20-8-7-18(13-19(20)23)32(24,29)30/h5-8,11,13H,9-10,12,14H2,1-4H3,(H2,24,29,30).
What are the key properties of 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide?
4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide has a molecular weight of 461.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,5-dimethylphenyl)methyl]-3-[[2-methoxyethyl(methyl)amino]methyl]-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 25025829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).