chempirical

Deracoxib

C17H14F3N3O3SCAS 169590-41-4397.37 g/mol

Open in Covalent MOL file
OFFNNSNH2OOF
Alkyl halideAryl halideEtherSulfonamide

Properties

Molecular formula
C17H14F3N3O3S
Molar mass
397.37 g/mol
Exact mass
397.0708 Da
logP
3.27Crippen estimate
Polar surface area
87.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Identifiers

CAS number
169590-41-4
SMILES
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey
WAZQAZKAZLXFMK-UHFFFAOYSA-N
InChI
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Benzenesulfonamide, 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]-
  • 4-[3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide
  • SC 59046
  • SC 46
  • SC 046
  • 4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
  • Deramaxx
  • Deram

Work with Deracoxib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Mavacoxib170569-88-744 % similar Celecoxib169590-42-543 % similar 5-(Aminosulfonyl)-2-methoxybenzoic acid22117-85-735 % similar Methyl 2-methoxy-5-sulfamoylbenzoate33045-52-235 % similar 2,5-Dimethoxybenzenesulfonamide19116-90-635 % similar 2-Fluoro-1,4-dimethoxybenzene82830-49-734 % similar 4-(Difluoromethoxy)benzenesulfonamide874781-09-634 % similar Ethyl 2-methoxy-5-sulfonamidobenzoate33045-53-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook