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2,5-Dimethyl celecoxib

CAT: 0926-FD22244-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FD22244-01Size:25 mg
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CAS Number
457639-26-8
Synonyms
4-[5- (2,5-Dimethylphenyl) -3- (trifluoromethyl) -1H-pyrazol-1-yl]benzenesulfonamide; DMC
MDL Number
MFCD19443858
Smiles
CC1=CC (=C (C=C1) C) C2=CC (=NN2C3=CC=C (C=C3) S (=O) (=O) N) C (F) (F) F
Molecular Formula
C18H16F3N3O2S
Molecular Weight
395.4 g/mol
Controlled
No

Chemical Information

2,5-Dimethylcelecoxib

2,5-dimethylcelecoxib is an organic molecular entity. It has a role as a geroprotector.

CAS Number457639-26-8
PubChem CID11545682
IUPAC Name4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.4
XLogP3.8
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity614
SMILES
CC1=CC(=C(C=C1)C)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKey
NTFOSUUWGCDXEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,5-Dimethylcelecoxib
CAS: 457639-26-8
CID: 11545682
Formula: C18H16F3N3O2S
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass395.09153242
Monoisotopic Mass395.09153242
Topological Polar Surface Area86.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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