4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide

C17H14F4N6O2S — CID 24957164

IUPAC4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide
SMILESNNc1nc(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(S(=O)(=O)NN)cc1
InChIInChI=1S/C17H14F4N6O2S/c18-11-5-1-10(2-6-11)14-13(15(26-22)25-16(24-14)17(19,20)21)9-3-7-12(8-4-9)30(28,29)27-23/h1-8,27H,22-23H2,(H,24,25,26)
InChIKeyDHAJCOBCFUZRHH-UHFFFAOYSA-N
MW442.40 g/mol
LogP2.41
Rot. Bonds5

About 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide

4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide (PubChem CID 24957164) has the molecular formula C17H14F4N6O2S and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide
PubChem CID24957164
Molecular FormulaC17H14F4N6O2S
Molecular Weight442.40 g/mol
Exact Mass442.08
IUPAC Name4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide
SMILESNNc1nc(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(S(=O)(=O)NN)cc1
InChIInChI=1S/C17H14F4N6O2S/c18-11-5-1-10(2-6-11)14-13(15(26-22)25-16(24-14)17(19,20)21)9-3-7-12(8-4-9)30(28,29)27-23/h1-8,27H,22-23H2,(H,24,25,26)
InChIKeyDHAJCOBCFUZRHH-UHFFFAOYSA-N
XLogP2.41
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide?
The IUPAC name of 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide (CID 24957164) is 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide?
The canonical SMILES for 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide is NNc1nc(C(F)(F)F)nc(-c2ccc(F)cc2)c1-c1ccc(S(=O)(=O)NN)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide?
The InChIKey is DHAJCOBCFUZRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O2S/c18-11-5-1-10(2-6-11)14-13(15(26-22)25-16(24-14)17(19,20)21)9-3-7-12(8-4-9)30(28,29)27-23/h1-8,27H,22-23H2,(H,24,25,26).
What are the key properties of 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide?
4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide has a molecular weight of 442.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonohydrazide is sourced from PubChem (CID 24957164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).