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

C16H12F3N3O4S — CID 162404437

IUPAC4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OO)cc2)cc1
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)15-9-14(10-1-5-12(26-23)6-2-10)22(21-15)11-3-7-13(8-4-11)27(20,24)25/h1-9,23H,(H2,20,24,25)
InChIKeyGWVYKDWAYGMECI-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.06
Rot. Bonds4

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

4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 162404437) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID162404437
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Name4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OO)cc2)cc1
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)15-9-14(10-1-5-12(26-23)6-2-10)22(21-15)11-3-7-13(8-4-11)27(20,24)25/h1-9,23H,(H2,20,24,25)
InChIKeyGWVYKDWAYGMECI-UHFFFAOYSA-N
XLogP3.06
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 162404437) is 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OO)cc2)cc1.
What is the InChIKey of 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GWVYKDWAYGMECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c17-16(18,19)15-9-14(10-1-5-12(26-23)6-2-10)22(21-15)11-3-7-13(8-4-11)27(20,24)25/h1-9,23H,(H2,20,24,25).
What are the key properties of 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 399.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162404437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).