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

C19H18F3N3O2S2 — CID 67646551

IUPAC2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(SC)cc2)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O2S2/c1-3-25-18(19(20,21)22)16(12-8-10-13(28-2)11-9-12)17(24-25)14-6-4-5-7-15(14)29(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27)
InChIKeyQMFNJNPCIIOTDE-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.63
Rot. Bonds5

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

2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646551) has the molecular formula C19H18F3N3O2S2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646551
Molecular FormulaC19H18F3N3O2S2
Molecular Weight441.50 g/mol
Exact Mass441.08
IUPAC Name2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(SC)cc2)c1C(F)(F)F
InChIInChI=1S/C19H18F3N3O2S2/c1-3-25-18(19(20,21)22)16(12-8-10-13(28-2)11-9-12)17(24-25)14-6-4-5-7-15(14)29(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27)
InChIKeyQMFNJNPCIIOTDE-UHFFFAOYSA-N
XLogP4.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-methyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646262
2-[4-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67646311
2-[1-(cyanomethyl)-4-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645347
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
2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 173313868
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67645150
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
N-[1-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646273
2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645971

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646551) is 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CCn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(SC)cc2)c1C(F)(F)F.
What is the InChIKey of 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QMFNJNPCIIOTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S2/c1-3-25-18(19(20,21)22)16(12-8-10-13(28-2)11-9-12)17(24-25)14-6-4-5-7-15(14)29(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27).
What are the key properties of 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 441.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-4-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).