2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide

C16H13F3N4O3S — CID 8823021

IUPAC2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
SMILESO=C(Cn1cnc2ccccc21)NNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)11-4-3-5-12(8-11)27(25,26)22-21-15(24)9-23-10-20-13-6-1-2-7-14(13)23/h1-8,10,22H,9H2,(H,21,24)
InChIKeyKRJVPTXVYCYJFM-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.06
Rot. Bonds5

About 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide

2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide (PubChem CID 8823021) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
PubChem CID8823021
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
SMILESO=C(Cn1cnc2ccccc21)NNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O3S/c17-16(18,19)11-4-3-5-12(8-11)27(25,26)22-21-15(24)9-23-10-20-13-6-1-2-7-14(13)23/h1-8,10,22H,9H2,(H,21,24)
InChIKeyKRJVPTXVYCYJFM-UHFFFAOYSA-N
XLogP2.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide?
The IUPAC name of 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide (CID 8823021) is 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide is O=C(Cn1cnc2ccccc21)NNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide?
The InChIKey is KRJVPTXVYCYJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c17-16(18,19)11-4-3-5-12(8-11)27(25,26)22-21-15(24)9-23-10-20-13-6-1-2-7-14(13)23/h1-8,10,22H,9H2,(H,21,24).
What are the key properties of 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide?
2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide has a molecular weight of 398.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide is sourced from PubChem (CID 8823021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).