4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C23H18F3N3O2S — CID 10027108

IUPAC4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-14-22(23(24,25)26)28-29(21)19-10-12-20(13-11-19)32(27,30)31/h2-14H,1H3,(H2,27,30,31)
InChIKeyAYAWQPVJTYWMSP-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.18
Rot. Bonds4

About 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10027108) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10027108
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-14-22(23(24,25)26)28-29(21)19-10-12-20(13-11-19)32(27,30)31/h2-14H,1H3,(H2,27,30,31)
InChIKeyAYAWQPVJTYWMSP-UHFFFAOYSA-N
XLogP5.18
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10027108) is 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is AYAWQPVJTYWMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21-14-22(23(24,25)26)28-29(21)19-10-12-20(13-11-19)32(27,30)31/h2-14H,1H3,(H2,27,30,31).
What are the key properties of 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 457.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10027108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).