4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H16F3N3O2S2 — CID 10598578

IUPAC4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyVZFOLZSIMZZIKN-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.24
Rot. Bonds4

About 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10598578) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10598578
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC Name4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyVZFOLZSIMZZIKN-UHFFFAOYSA-N
XLogP4.24
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Celecoxib
CID 2662
Mavacoxib
CID 9843089
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
2,5-Dimethylcelecoxib
CID 11545682
4-(3-Trifluoromethyl-4H-thiochromeno[4,3-c]pyrazol-1-yl)-benzenesulfonamide
CID 15345559
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
4-Desmethyl-2-methyl Celecoxib
CID 10156660
Desmethyl Celecoxib
CID 6426663
4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-benzenesulfonamide
CID 9800270
2-Hydroxymethyl-4-[5-(4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9803459
4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9822818
4-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 9841276

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10598578) is 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C.
What is the InChIKey of 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VZFOLZSIMZZIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c1-11-9-12(3-8-16(11)27-2)15-10-17(18(19,20)21)23-24(15)13-4-6-14(7-5-13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 427.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methyl-4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10598578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).