2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C18H16F3N3O2S2 — CID 67646262

IUPAC2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-24-17(18(19,20)21)15(11-7-9-12(27-2)10-8-11)16(23-24)13-5-3-4-6-14(13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyZUANWFQDEUNMPO-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.14
Rot. Bonds4

About 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646262) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646262
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC Name2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(C)c2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-24-17(18(19,20)21)15(11-7-9-12(27-2)10-8-11)16(23-24)13-5-3-4-6-14(13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyZUANWFQDEUNMPO-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646551
2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645439
2-[4-(4-methoxyphenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67647129
4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355442
2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 173313868
2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645347
4-[4-(2-methoxy-3-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67683720
2-[4-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67646311
4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
CID 19355628
2-[4-(4-fluorophenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 67646422
4-[4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzene-1,3-diol
CID 137183410
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646262) is 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CSc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(C)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is ZUANWFQDEUNMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c1-24-17(18(19,20)21)15(11-7-9-12(27-2)10-8-11)16(23-24)13-5-3-4-6-14(13)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 427.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).