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

C17H13ClF3N3O2S2 — CID 19355256

IUPAC4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N3O2S2/c1-27-13-7-4-10(8-12(13)18)14-15(23-24-16(14)17(19,20)21)9-2-5-11(6-3-9)28(22,25)26/h2-8H,1H3,(H,23,24)(H2,22,25,26)
InChIKeyLJAQHAVXAFLRCB-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.79
Rot. Bonds4

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

4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355256) has the molecular formula C17H13ClF3N3O2S2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID19355256
Molecular FormulaC17H13ClF3N3O2S2
Molecular Weight447.89 g/mol
Exact Mass447.01
IUPAC Name4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESCSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N3O2S2/c1-27-13-7-4-10(8-12(13)18)14-15(23-24-16(14)17(19,20)21)9-2-5-11(6-3-9)28(22,25)26/h2-8H,1H3,(H,23,24)(H2,22,25,26)
InChIKeyLJAQHAVXAFLRCB-UHFFFAOYSA-N
XLogP4.79
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 15380222
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 17817049
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 18914515
4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355193
4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355208
4-[4-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355220
4-[4-(4-chlorophenyl)-5-(difluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355229
4-[4-(2-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355261
4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355283
4-[4-(4-chlorophenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355289
4-(2,4-dimethylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 19355295
4-[4-(3-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 19355307

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 19355256) is 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is CSc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is LJAQHAVXAFLRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S2/c1-27-13-7-4-10(8-12(13)18)14-15(23-24-16(14)17(19,20)21)9-2-5-11(6-3-9)28(22,25)26/h2-8H,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 447.89 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methylsulfanylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).