3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide

C28H23F5N6O3S — CID 86276028

IUPAC3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(C)(F)F)nn3C)c(-n3nncc3-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C28H23F5N6O3S/c1-27(29,30)26-15-23(38(3)36-26)22-12-9-19(18-5-4-6-21(13-18)43(40,41)34-2)14-24(22)39-25(16-35-37-39)17-7-10-20(11-8-17)42-28(31,32)33/h4-16,34H,1-3H3
InChIKeySICKTVJAESCHNI-UHFFFAOYSA-N
MW618.59 g/mol
LogP5.92
Rot. Bonds8

About 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide

3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 86276028) has the molecular formula C28H23F5N6O3S and a molecular weight of 618.59 g/mol. Its IUPAC name is 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide
PubChem CID86276028
Molecular FormulaC28H23F5N6O3S
Molecular Weight618.59 g/mol
Exact Mass618.15
IUPAC Name3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(C)(F)F)nn3C)c(-n3nncc3-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIInChI=1S/C28H23F5N6O3S/c1-27(29,30)26-15-23(38(3)36-26)22-12-9-19(18-5-4-6-21(13-18)43(40,41)34-2)14-24(22)39-25(16-35-37-39)17-7-10-20(11-8-17)42-28(31,32)33/h4-16,34H,1-3H3
InChIKeySICKTVJAESCHNI-UHFFFAOYSA-N
XLogP5.92
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one
CID 148579770
1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 86276115
1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
CID 147210496
2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
CID 86276079
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 86298056
methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
CID 90461058
2-methyl-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5-[3-(sulfamoylamino)phenyl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 135260178
[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol
CID 138527008
N-methyl-3-(2-methylpyrazol-3-yl)benzenesulfonamide
CID 162420970
N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
CID 155342859
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide (CID 86276028) is 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(C)(F)F)nn3C)c(-n3nncc3-c3ccc(OC(F)(F)F)cc3)c2)c1.
What is the InChIKey of 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is SICKTVJAESCHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N6O3S/c1-27(29,30)26-15-23(38(3)36-26)22-12-9-19(18-5-4-6-21(13-18)43(40,41)34-2)14-24(22)39-25(16-35-37-39)17-7-10-20(11-8-17)42-28(31,32)33/h4-16,34H,1-3H3.
What are the key properties of 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide?
3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 618.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 86276028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).