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

C12H5F5N4O2S — CID 87201874

IUPAC(E)-2-(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)/b12-11+
InChIKeyPACNPIPITYRUNF-VAWYXSNFSA-N
MW364.26 g/mol
LogP2.71
Rot. Bonds4

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

(E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide (PubChem CID 87201874) has the molecular formula C12H5F5N4O2S and a molecular weight of 364.26 g/mol. Its IUPAC name is (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide
PubChem CID87201874
Molecular FormulaC12H5F5N4O2S
Molecular Weight364.26 g/mol
Exact Mass364.01
IUPAC Name(E)-2-(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)/b12-11+
InChIKeyPACNPIPITYRUNF-VAWYXSNFSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
The IUPAC name of (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide (CID 87201874) is (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
The canonical SMILES for (E)-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 (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
The InChIKey is PACNPIPITYRUNF-VAWYXSNFSA-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)/b12-11+.
What are the key properties of (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide?
(E)-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 (E)-2-(4-cyano-2,3,5-trifluorophenyl)-1,2-difluoro-N-(1H-pyrazol-5-yl)ethenesulfonamide is sourced from PubChem (CID 87201874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).