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

C18H16F2N2O4S2 — CID 118960703

IUPAC4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#CCN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cc1
InChIInChI=1S/C18H16F2N2O4S2/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/h3-6H,7-11H2,(H2,21,25,26)
InChIKeyPJMJRSWQRCRANE-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.84
Rot. Bonds2

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

4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide (PubChem CID 118960703) has the molecular formula C18H16F2N2O4S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide
PubChem CID118960703
Molecular FormulaC18H16F2N2O4S2
Molecular Weight426.47 g/mol
Exact Mass426.05
IUPAC Name4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#CCN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cc1
InChIInChI=1S/C18H16F2N2O4S2/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/h3-6H,7-11H2,(H2,21,25,26)
InChIKeyPJMJRSWQRCRANE-UHFFFAOYSA-N
XLogP2.84
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.84
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide?
The IUPAC name of 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide (CID 118960703) is 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C#CCN2C(=O)SC(=C3CCC(F)(F)CC3)C2=O)cc1.
What is the InChIKey of 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide?
The InChIKey is PJMJRSWQRCRANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S2/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/h3-6H,7-11H2,(H2,21,25,26).
What are the key properties of 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide?
4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4,4-difluorocyclohexylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]prop-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 118960703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).