1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide

C13H12F3N3O3S — CID 18092849

IUPAC1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O3S/c1-19-8-4-6-10(19)12(20)17-18-23(21,22)11-7-3-2-5-9(11)13(14,15)16/h2-8,18H,1H3,(H,17,20)
InChIKeyWRBCFECUIVDOHG-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.67
Rot. Bonds4

About 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide

1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide (PubChem CID 18092849) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
PubChem CID18092849
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
SMILESCn1cccc1C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O3S/c1-19-8-4-6-10(19)12(20)17-18-23(21,22)11-7-3-2-5-9(11)13(14,15)16/h2-8,18H,1H3,(H,17,20)
InChIKeyWRBCFECUIVDOHG-UHFFFAOYSA-N
XLogP1.67
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.67
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 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
The IUPAC name of 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide (CID 18092849) is 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide.
What is the SMILES notation for 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
The canonical SMILES for 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide is Cn1cccc1C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
The InChIKey is WRBCFECUIVDOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c1-19-8-4-6-10(19)12(20)17-18-23(21,22)11-7-3-2-5-9(11)13(14,15)16/h2-8,18H,1H3,(H,17,20).
What are the key properties of 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide has a molecular weight of 347.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide is sourced from PubChem (CID 18092849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).