2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide

C22H17FN2O5S2 — CID 87573942

IUPAC2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccccc1-c1ccc2cccc-2o1
InChIInChI=1S/C22H17FN2O5S2/c23-17-9-10-19(22(14-17)32(24,28)29)25-31(26,27)13-12-15-4-1-2-6-18(15)21-11-8-16-5-3-7-20(16)30-21/h1-14,25H,(H2,24,28,29)/b13-12+
InChIKeyHZPOUGRRDRTLOL-OUKQBFOZSA-N
MW472.52 g/mol
LogP4.25
Rot. Bonds6

About 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide

2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide (PubChem CID 87573942) has the molecular formula C22H17FN2O5S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide
PubChem CID87573942
Molecular FormulaC22H17FN2O5S2
Molecular Weight472.52 g/mol
Exact Mass472.06
IUPAC Name2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccccc1-c1ccc2cccc-2o1
InChIInChI=1S/C22H17FN2O5S2/c23-17-9-10-19(22(14-17)32(24,28)29)25-31(26,27)13-12-15-4-1-2-6-18(15)21-11-8-16-5-3-7-20(16)30-21/h1-14,25H,(H2,24,28,29)/b13-12+
InChIKeyHZPOUGRRDRTLOL-OUKQBFOZSA-N
XLogP4.25
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide (CID 87573942) is 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide is NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccccc1-c1ccc2cccc-2o1.
What is the InChIKey of 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide?
The InChIKey is HZPOUGRRDRTLOL-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H17FN2O5S2/c23-17-9-10-19(22(14-17)32(24,28)29)25-31(26,27)13-12-15-4-1-2-6-18(15)21-11-8-16-5-3-7-20(16)30-21/h1-14,25H,(H2,24,28,29)/b13-12+.
What are the key properties of 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide?
2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide has a molecular weight of 472.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(2-cyclopenta[b]pyran-2-ylphenyl)ethenyl]sulfonylamino]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 87573942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).