4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide

C15H12F4N2O4S2 — CID 42644605

IUPAC4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F4N2O4S2/c16-11-5-6-14(27(20,24)25)13(9-11)21-26(22,23)8-7-10-3-1-2-4-12(10)15(17,18)19/h1-9,21H,(H2,20,24,25)/b8-7+
InChIKeyXQUCGVHWRTZAFB-BQYQJAHWSA-N
MW424.40 g/mol
LogP2.90
Rot. Bonds5

About 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide

4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide (PubChem CID 42644605) has the molecular formula C15H12F4N2O4S2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide
PubChem CID42644605
Molecular FormulaC15H12F4N2O4S2
Molecular Weight424.40 g/mol
Exact Mass424.02
IUPAC Name4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C15H12F4N2O4S2/c16-11-5-6-14(27(20,24)25)13(9-11)21-26(22,23)8-7-10-3-1-2-4-12(10)15(17,18)19/h1-9,21H,(H2,20,24,25)/b8-7+
InChIKeyXQUCGVHWRTZAFB-BQYQJAHWSA-N
XLogP2.90
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide (CID 42644605) is 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide?
The InChIKey is XQUCGVHWRTZAFB-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12F4N2O4S2/c16-11-5-6-14(27(20,24)25)13(9-11)21-26(22,23)8-7-10-3-1-2-4-12(10)15(17,18)19/h1-9,21H,(H2,20,24,25)/b8-7+.
What are the key properties of 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide?
4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide has a molecular weight of 424.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 42644605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).