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

C13H11BrF3N3O3S — CID 17487267

IUPAC4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3O3S/c1-20-7-8(14)6-10(20)12(21)18-19-24(22,23)11-5-3-2-4-9(11)13(15,16)17/h2-7,19H,1H3,(H,18,21)
InChIKeyKTHDSVRATCPVFN-UHFFFAOYSA-N
MW426.21 g/mol
LogP2.43
Rot. Bonds4

About 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide (PubChem CID 17487267) has the molecular formula C13H11BrF3N3O3S and a molecular weight of 426.21 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
PubChem CID17487267
Molecular FormulaC13H11BrF3N3O3S
Molecular Weight426.21 g/mol
Exact Mass424.97
IUPAC Name4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11BrF3N3O3S/c1-20-7-8(14)6-10(20)12(21)18-19-24(22,23)11-5-3-2-4-9(11)13(15,16)17/h2-7,19H,1H3,(H,18,21)
InChIKeyKTHDSVRATCPVFN-UHFFFAOYSA-N
XLogP2.43
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.21
LogP ≤ 52.43
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 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide (CID 17487267) is 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
The InChIKey is KTHDSVRATCPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O3S/c1-20-7-8(14)6-10(20)12(21)18-19-24(22,23)11-5-3-2-4-9(11)13(15,16)17/h2-7,19H,1H3,(H,18,21).
What are the key properties of 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide has a molecular weight of 426.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[2-(trifluoromethyl)phenyl]sulfonylpyrrole-2-carbohydrazide is sourced from PubChem (CID 17487267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).