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

C18H16F3N3O3S — CID 67662430

IUPAC2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)c(C(F)(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-11-16(12-7-9-13(27-2)10-8-12)24(23-17(11)18(19,20)21)14-5-3-4-6-15(14)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyIJXYESTVSVFNOE-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.52
Rot. Bonds4

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

2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67662430) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67662430
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(C)c(C(F)(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-11-16(12-7-9-13(27-2)10-8-12)24(23-17(11)18(19,20)21)14-5-3-4-6-15(14)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKeyIJXYESTVSVFNOE-UHFFFAOYSA-N
XLogP3.52
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-cyclopropyl-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662557
2-[5-(3-chloro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67662512
2-[4-chloro-3,5-bis(4-chlorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580480
2-[4-(4-methoxyphenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67647129
2-[4-chloro-5-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67663434
2-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
CID 58630087
2-[5-(4-fluoro-2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648328
benzenesulfonamide;5-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 142190526
2-(4-chloro-3,5-diphenylpyrazol-1-yl)benzenesulfonamide;2-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70230174
5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
CID 69352242
2-[5-(2,6-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 67648516
4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 100561110

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 67662430) is 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2c(C)c(C(F)(F)F)nn2-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is IJXYESTVSVFNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-11-16(12-7-9-13(27-2)10-8-12)24(23-17(11)18(19,20)21)14-5-3-4-6-15(14)28(22,25)26/h3-10H,1-2H3,(H2,22,25,26).
What are the key properties of 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67662430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).