2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide

C12H9BrF3N3O2S — CID 8505642

IUPAC2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
SMILESO=S(=O)(NNc1ccc(C(F)(F)F)cn1)c1ccccc1Br
InChIInChI=1S/C12H9BrF3N3O2S/c13-9-3-1-2-4-10(9)22(20,21)19-18-11-6-5-8(7-17-11)12(14,15)16/h1-7,19H,(H,17,18)
InChIKeyLPTVARXOEFGFIQ-UHFFFAOYSA-N
MW396.19 g/mol
LogP3.17
Rot. Bonds4

About 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide

2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide (PubChem CID 8505642) has the molecular formula C12H9BrF3N3O2S and a molecular weight of 396.19 g/mol. Its IUPAC name is 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
PubChem CID8505642
Molecular FormulaC12H9BrF3N3O2S
Molecular Weight396.19 g/mol
Exact Mass394.96
IUPAC Name2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
SMILESO=S(=O)(NNc1ccc(C(F)(F)F)cn1)c1ccccc1Br
InChIInChI=1S/C12H9BrF3N3O2S/c13-9-3-1-2-4-10(9)22(20,21)19-18-11-6-5-8(7-17-11)12(14,15)16/h1-7,19H,(H,17,18)
InChIKeyLPTVARXOEFGFIQ-UHFFFAOYSA-N
XLogP3.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide?
The IUPAC name of 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide (CID 8505642) is 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide.
What is the SMILES notation for 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide?
The canonical SMILES for 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide is O=S(=O)(NNc1ccc(C(F)(F)F)cn1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide?
The InChIKey is LPTVARXOEFGFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2S/c13-9-3-1-2-4-10(9)22(20,21)19-18-11-6-5-8(7-17-11)12(14,15)16/h1-7,19H,(H,17,18).
What are the key properties of 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide?
2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide has a molecular weight of 396.19 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide is sourced from PubChem (CID 8505642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).