3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide

C21H15F6N3O2S2 — CID 91579895

IUPAC3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
SMILES[H]/N=C(/C/C(=N\c1ccccc1C(F)(F)F)c1ccc(-c2cccc(S(N)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C21H15F6N3O2S2/c22-20(23,24)14-6-1-2-7-15(14)30-16(11-19(28)21(25,26)27)18-9-8-17(33-18)12-4-3-5-13(10-12)34(29,31)32/h1-10,28H,11H2,(H2,29,31,32)/b28-19-,30-16+
InChIKeyGCKCFSVACHLFKX-WPIOKSTRSA-N
MW519.49 g/mol
LogP6.17
Rot. Bonds6

About 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide

3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide (PubChem CID 91579895) has the molecular formula C21H15F6N3O2S2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
PubChem CID91579895
Molecular FormulaC21H15F6N3O2S2
Molecular Weight519.49 g/mol
Exact Mass519.05
IUPAC Name3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide
SMILES[H]/N=C(/C/C(=N\c1ccccc1C(F)(F)F)c1ccc(-c2cccc(S(N)(=O)=O)c2)s1)C(F)(F)F
InChIInChI=1S/C21H15F6N3O2S2/c22-20(23,24)14-6-1-2-7-15(14)30-16(11-19(28)21(25,26)27)18-9-8-17(33-18)12-4-3-5-13(10-12)34(29,31)32/h1-10,28H,11H2,(H2,29,31,32)/b28-19-,30-16+
InChIKeyGCKCFSVACHLFKX-WPIOKSTRSA-N
XLogP6.17
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide?
The IUPAC name of 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide (CID 91579895) is 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide is [H]/N=C(/C/C(=N\c1ccccc1C(F)(F)F)c1ccc(-c2cccc(S(N)(=O)=O)c2)s1)C(F)(F)F.
What is the InChIKey of 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide?
The InChIKey is GCKCFSVACHLFKX-WPIOKSTRSA-N. The full InChI is InChI=1S/C21H15F6N3O2S2/c22-20(23,24)14-6-1-2-7-15(14)30-16(11-19(28)21(25,26)27)18-9-8-17(33-18)12-4-3-5-13(10-12)34(29,31)32/h1-10,28H,11H2,(H2,29,31,32)/b28-19-,30-16+.
What are the key properties of 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide?
3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide has a molecular weight of 519.49 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[C-(3,3,3-trifluoro-2-iminopropyl)-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]thiophen-2-yl]benzenesulfonamide is sourced from PubChem (CID 91579895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).