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

C16H13F3N4O4S — CID 54345415

IUPAC4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNOOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H13F3N4O4S/c17-16(18,19)15-9-14(10-1-5-12(6-2-10)26-27-20)23(22-15)11-3-7-13(8-4-11)28(21,24)25/h1-9H,20H2,(H2,21,24,25)
InChIKeyUBYYYNSIPHZYFJ-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.39
Rot. Bonds5

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

4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 54345415) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID54345415
Molecular FormulaC16H13F3N4O4S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC Name4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNOOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H13F3N4O4S/c17-16(18,19)15-9-14(10-1-5-12(6-2-10)26-27-20)23(22-15)11-3-7-13(8-4-11)28(21,24)25/h1-9H,20H2,(H2,21,24,25)
InChIKeyUBYYYNSIPHZYFJ-UHFFFAOYSA-N
XLogP2.39
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 54345415) is 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NOOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is UBYYYNSIPHZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S/c17-16(18,19)15-9-14(10-1-5-12(6-2-10)26-27-20)23(22-15)11-3-7-13(8-4-11)28(21,24)25/h1-9H,20H2,(H2,21,24,25).
What are the key properties of 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 414.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminoperoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 54345415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).