4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide

C19H16F2N2O2S — CID 22746882

IUPAC4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(C2=C(c3cc(F)c(S(N)(=O)=O)c(F)c3)CCC2)cc1C#N
InChIInChI=1S/C19H16F2N2O2S/c1-11-5-6-12(7-14(11)10-22)15-3-2-4-16(15)13-8-17(20)19(18(21)9-13)26(23,24)25/h5-9H,2-4H2,1H3,(H2,23,24,25)
InChIKeyXHVGVJRUQYDZEK-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.89
Rot. Bonds3

About 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide

4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 22746882) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
PubChem CID22746882
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1ccc(C2=C(c3cc(F)c(S(N)(=O)=O)c(F)c3)CCC2)cc1C#N
InChIInChI=1S/C19H16F2N2O2S/c1-11-5-6-12(7-14(11)10-22)15-3-2-4-16(15)13-8-17(20)19(18(21)9-13)26(23,24)25/h5-9H,2-4H2,1H3,(H2,23,24,25)
InChIKeyXHVGVJRUQYDZEK-UHFFFAOYSA-N
XLogP3.89
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.89
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-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide (CID 22746882) is 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide is Cc1ccc(C2=C(c3cc(F)c(S(N)(=O)=O)c(F)c3)CCC2)cc1C#N.
What is the InChIKey of 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is XHVGVJRUQYDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-11-5-6-12(7-14(11)10-22)15-3-2-4-16(15)13-8-17(20)19(18(21)9-13)26(23,24)25/h5-9H,2-4H2,1H3,(H2,23,24,25).
What are the key properties of 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide?
4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 374.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyano-4-methylphenyl)cyclopenten-1-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 22746882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).