2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide

C12H5F5N4O2S — CID 91359074

IUPAC2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide
SMILESN#Cc1c(F)cc(C(F)=C(F)S(=O)(=O)Nc2ccn[nH]2)c(F)c1F
InChIInChI=1S/C12H5F5N4O2S/c13-7-3-5(9(14)10(15)6(7)4-18)11(16)12(17)24(22,23)21-8-1-2-19-20-8/h1-3H,(H2,19,20,21)
InChIKeyPACNPIPITYRUNF-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.71
Rot. Bonds4

About 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide

2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide (PubChem CID 91359074) has the molecular formula C12H5F5N4O2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide.

Molecular Properties

Compound Name2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide
PubChem CID91359074
Molecular FormulaC12H5F5N4O2S
Molecular Weight364.26 g/mol
Exact Mass364.01
IUPAC Name2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide
SMILESN#Cc1c(F)cc(C(F)=C(F)S(=O)(=O)Nc2ccn[nH]2)c(F)c1F
InChIInChI=1S/C12H5F5N4O2S/c13-7-3-5(9(14)10(15)6(7)4-18)11(16)12(17)24(22,23)21-8-1-2-19-20-8/h1-3H,(H2,19,20,21)
InChIKeyPACNPIPITYRUNF-UHFFFAOYSA-N
XLogP2.71
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
The IUPAC name of 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide (CID 91359074) is 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide.
What is the SMILES notation for 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
The canonical SMILES for 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide is N#Cc1c(F)cc(C(F)=C(F)S(=O)(=O)Nc2ccn[nH]2)c(F)c1F.
What is the InChIKey of 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
The InChIKey is PACNPIPITYRUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5N4O2S/c13-7-3-5(9(14)10(15)6(7)4-18)11(16)12(17)24(22,23)21-8-1-2-19-20-8/h1-3H,(H2,19,20,21).
What are the key properties of 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide has a molecular weight of 364.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide is sourced from PubChem (CID 91359074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).