4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C18H16F3N3O2S — CID 11545682

IUPAC4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=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)
InChIKeyNTFOSUUWGCDXEF-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.82
Rot. Bonds3

About 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 11545682) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID11545682
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=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)
InChIKeyNTFOSUUWGCDXEF-UHFFFAOYSA-N
XLogP3.82
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 11545682) is 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(C)c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is NTFOSUUWGCDXEF-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11545682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).