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

C17H13F4N3O2S2 — CID 10895294

IUPAC3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
InChIInChI=1S/C17H13F4N3O2S2/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
InChIKeyKUMPFBFGBNPMID-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.07
Rot. Bonds4

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

3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10895294) has the molecular formula C17H13F4N3O2S2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10895294
Molecular FormulaC17H13F4N3O2S2
Molecular Weight431.44 g/mol
Exact Mass431.04
IUPAC Name3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
InChIInChI=1S/C17H13F4N3O2S2/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
InChIKeyKUMPFBFGBNPMID-UHFFFAOYSA-N
XLogP4.07
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10895294) is 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is KUMPFBFGBNPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2S2/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26).
What are the key properties of 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 431.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10895294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).