4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide

C20H22FN5O4S — CID 121078476

IUPAC4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3ccc(F)cc3)n(C)c2=O)cc1
InChIInChI=1S/C20H22FN5O4S/c1-24(2)31(29,30)17-10-6-15(7-11-17)19(27)22-12-13-26-20(28)25(3)18(23-26)14-4-8-16(21)9-5-14/h4-11H,12-13H2,1-3H3,(H,22,27)
InChIKeyCNWPPTUYRVYWEX-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.07
Rot. Bonds7

About 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide

4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide (PubChem CID 121078476) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
PubChem CID121078476
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3ccc(F)cc3)n(C)c2=O)cc1
InChIInChI=1S/C20H22FN5O4S/c1-24(2)31(29,30)17-10-6-15(7-11-17)19(27)22-12-13-26-20(28)25(3)18(23-26)14-4-8-16(21)9-5-14/h4-11H,12-13H2,1-3H3,(H,22,27)
InChIKeyCNWPPTUYRVYWEX-UHFFFAOYSA-N
XLogP1.07
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078450
1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
CID 121078031
3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078621
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]cyclopentanecarboxamide
CID 121078469
4-(dimethylsulfamoyl)-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzamide
CID 90538681
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 121078504
4-(dimethylsulfamoyl)-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716261
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121078614
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
CID 121078514
2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078498
4-(dimethylsulfamoyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 110400751
N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2105365

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide (CID 121078476) is 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2nc(-c3ccc(F)cc3)n(C)c2=O)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
The InChIKey is CNWPPTUYRVYWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-24(2)31(29,30)17-10-6-15(7-11-17)19(27)22-12-13-26-20(28)25(3)18(23-26)14-4-8-16(21)9-5-14/h4-11H,12-13H2,1-3H3,(H,22,27).
What are the key properties of 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 121078476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).