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

C24H16F3N3O2S — CID 10096122

IUPAC4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C24H16F3N3O2S/c25-24(26,27)23-14-22(30(29-23)18-8-10-19(11-9-18)33(28,31)32)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H2,28,31,32)
InChIKeyHNXYHZZMVJBSRC-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.51
Rot. Bonds3

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

4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10096122) has the molecular formula C24H16F3N3O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10096122
Molecular FormulaC24H16F3N3O2S
Molecular Weight467.47 g/mol
Exact Mass467.09
IUPAC Name4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C24H16F3N3O2S/c25-24(26,27)23-14-22(30(29-23)18-8-10-19(11-9-18)33(28,31)32)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H2,28,31,32)
InChIKeyHNXYHZZMVJBSRC-UHFFFAOYSA-N
XLogP5.51
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10096122) is 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is HNXYHZZMVJBSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2S/c25-24(26,27)23-14-22(30(29-23)18-8-10-19(11-9-18)33(28,31)32)17-7-12-21-16(13-17)6-5-15-3-1-2-4-20(15)21/h1-14H,(H2,28,31,32).
What are the key properties of 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 467.47 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10096122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).