4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide

C18H18F2N2O4S2 — CID 118960687

IUPAC4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C/CN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cc1
InChIInChI=1S/C18H18F2N2O4S2/c19-18(20)9-7-13(8-10-18)15-16(23)22(17(24)27-15)11-1-2-12-3-5-14(6-4-12)28(21,25)26/h1-6H,7-11H2,(H2,21,25,26)/b2-1+
InChIKeyHWUVMFBLJHBOAS-OWOJBTEDSA-N
MW428.48 g/mol
LogP3.51
Rot. Bonds4

About 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide

4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide (PubChem CID 118960687) has the molecular formula C18H18F2N2O4S2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide
PubChem CID118960687
Molecular FormulaC18H18F2N2O4S2
Molecular Weight428.48 g/mol
Exact Mass428.07
IUPAC Name4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(/C=C/CN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cc1
InChIInChI=1S/C18H18F2N2O4S2/c19-18(20)9-7-13(8-10-18)15-16(23)22(17(24)27-15)11-1-2-12-3-5-14(6-4-12)28(21,25)26/h1-6H,7-11H2,(H2,21,25,26)/b2-1+
InChIKeyHWUVMFBLJHBOAS-OWOJBTEDSA-N
XLogP3.51
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide (CID 118960687) is 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide is NS(=O)(=O)c1ccc(/C=C/CN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cc1.
What is the InChIKey of 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide?
The InChIKey is HWUVMFBLJHBOAS-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H18F2N2O4S2/c19-18(20)9-7-13(8-10-18)15-16(23)22(17(24)27-15)11-1-2-12-3-5-14(6-4-12)28(21,25)26/h1-6H,7-11H2,(H2,21,25,26)/b2-1+.
What are the key properties of 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide?
4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide has a molecular weight of 428.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 118960687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).