4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide

C22H18F2N2O2S — CID 22917421

IUPAC4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(-c4ccccn4)cc3)CC(F)(F)C2)cc1
InChIInChI=1S/C22H18F2N2O2S/c23-22(24)13-19(15-4-6-17(7-5-15)21-3-1-2-12-26-21)20(14-22)16-8-10-18(11-9-16)29(25,27)28/h1-12H,13-14H2,(H2,25,27,28)
InChIKeyHNDCNBOTBZSNAD-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.74
Rot. Bonds4

About 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide

4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide (PubChem CID 22917421) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
PubChem CID22917421
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC Name4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(-c4ccccn4)cc3)CC(F)(F)C2)cc1
InChIInChI=1S/C22H18F2N2O2S/c23-22(24)13-19(15-4-6-17(7-5-15)21-3-1-2-12-26-21)20(14-22)16-8-10-18(11-9-16)29(25,27)28/h1-12H,13-14H2,(H2,25,27,28)
InChIKeyHNDCNBOTBZSNAD-UHFFFAOYSA-N
XLogP4.74
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide (CID 22917421) is 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(-c4ccccn4)cc3)CC(F)(F)C2)cc1.
What is the InChIKey of 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide?
The InChIKey is HNDCNBOTBZSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c23-22(24)13-19(15-4-6-17(7-5-15)21-3-1-2-12-26-21)20(14-22)16-8-10-18(11-9-16)29(25,27)28/h1-12H,13-14H2,(H2,25,27,28).
What are the key properties of 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide?
4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-2-(4-pyridin-2-ylphenyl)cyclopenten-1-yl]benzenesulfonamide is sourced from PubChem (CID 22917421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).