N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide

C12H10F3N3O3S — CID 8842395

IUPACN'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C12H10F3N3O3S/c13-12(14,15)8-4-1-2-6-10(8)22(20,21)18-17-11(19)9-5-3-7-16-9/h1-7,16,18H,(H,17,19)
InChIKeyCOEPKJCADBNJFE-UHFFFAOYSA-N
MW333.29 g/mol
LogP1.66
Rot. Bonds4

About N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide

N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide (PubChem CID 8842395) has the molecular formula C12H10F3N3O3S and a molecular weight of 333.29 g/mol. Its IUPAC name is N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide
PubChem CID8842395
Molecular FormulaC12H10F3N3O3S
Molecular Weight333.29 g/mol
Exact Mass333.04
IUPAC NameN'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C12H10F3N3O3S/c13-12(14,15)8-4-1-2-6-10(8)22(20,21)18-17-11(19)9-5-3-7-16-9/h1-7,16,18H,(H,17,19)
InChIKeyCOEPKJCADBNJFE-UHFFFAOYSA-N
XLogP1.66
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide (CID 8842395) is N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide is O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc[nH]1.
What is the InChIKey of N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is COEPKJCADBNJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S/c13-12(14,15)8-4-1-2-6-10(8)22(20,21)18-17-11(19)9-5-3-7-16-9/h1-7,16,18H,(H,17,19).
What are the key properties of N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide?
N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 333.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(trifluoromethyl)phenyl]sulfonyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 8842395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).