N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

C22H20F3N3O4S — CID 55733995

IUPACN-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20F3N3O4S/c1-14-19(15(2)28(27-14)17-8-6-7-16(13-17)22(23,24)25)20(29)21(30)26-11-12-33(31,32)18-9-4-3-5-10-18/h3-10,13H,11-12H2,1-2H3,(H,26,30)
InChIKeyAEBHVIACBVBMTN-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.28
Rot. Bonds7

About N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide

N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (PubChem CID 55733995) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
PubChem CID55733995
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20F3N3O4S/c1-14-19(15(2)28(27-14)17-8-6-7-16(13-17)22(23,24)25)20(29)21(30)26-11-12-33(31,32)18-9-4-3-5-10-18/h3-10,13H,11-12H2,1-2H3,(H,26,30)
InChIKeyAEBHVIACBVBMTN-UHFFFAOYSA-N
XLogP3.28
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 24538405
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(3-sulfamoylphenyl)acetamide
CID 27005890
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
CID 46592748
N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46542117
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide
CID 24549114
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
CID 55840563
N-[3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]phenyl]-2-methylpropanamide
CID 55609809
N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 25471794
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46592151
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
CID 51558538
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30184876

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide (CID 55733995) is N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
The InChIKey is AEBHVIACBVBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-14-19(15(2)28(27-14)17-8-6-7-16(13-17)22(23,24)25)20(29)21(30)26-11-12-33(31,32)18-9-4-3-5-10-18/h3-10,13H,11-12H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide?
N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide has a molecular weight of 479.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide is sourced from PubChem (CID 55733995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).