N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C23H18F3N3O4S2 — CID 3655994

IUPACN-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccccc3NS(=O)(=O)c3cccc(C(F)(F)F)c3)cn2)cc1
InChIInChI=1S/C23H18F3N3O4S2/c1-34(30,31)19-11-9-18(10-12-19)29-15-16(14-27-29)21-7-2-3-8-22(21)28-35(32,33)20-6-4-5-17(13-20)23(24,25)26/h2-15,28H,1H3
InChIKeyOREPDLTWGZPARG-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.76
Rot. Bonds6

About N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3655994) has the molecular formula C23H18F3N3O4S2 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3655994
Molecular FormulaC23H18F3N3O4S2
Molecular Weight521.54 g/mol
Exact Mass521.07
IUPAC NameN-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccccc3NS(=O)(=O)c3cccc(C(F)(F)F)c3)cn2)cc1
InChIInChI=1S/C23H18F3N3O4S2/c1-34(30,31)19-11-9-18(10-12-19)29-15-16(14-27-29)21-7-2-3-8-22(21)28-35(32,33)20-6-4-5-17(13-20)23(24,25)26/h2-15,28H,1H3
InChIKeyOREPDLTWGZPARG-UHFFFAOYSA-N
XLogP4.76
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 3655994) is N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3NS(=O)(=O)c3cccc(C(F)(F)F)c3)cn2)cc1.
What is the InChIKey of N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OREPDLTWGZPARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S2/c1-34(30,31)19-11-9-18(10-12-19)29-15-16(14-27-29)21-7-2-3-8-22(21)28-35(32,33)20-6-4-5-17(13-20)23(24,25)26/h2-15,28H,1H3.
What are the key properties of N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 521.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3655994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).