N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide

C25H24F3N3O6S2 — CID 173046096

About N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide

N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 173046096) has the molecular formula C25H24F3N3O6S2 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 173046096
• Molecular Formula: C25H24F3N3O6S2
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.11
• IUPAC Name: N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C1CCCCC1)N1C(=O)SC(=Cc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)C1=O
• InChI: InChI=1S/C25H24F3N3O6S2/c1-15(17-5-3-2-4-6-17)30-23(32)22(38-24(30)33)13-16-7-9-18(10-8-16)29-39(36,37)19-11-12-21(31(34)35)20(14-19)25(26,27)28/h7-15,17,29H,2-6H2,1H3
• InChIKey: CCJAWSWZYMKEOC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide (CID 173046096) is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide is CC(C1CCCCC1)N1C(=O)SC(=Cc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)C1=O.

What is the InChIKey of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is CCJAWSWZYMKEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6S2/c1-15(17-5-3-2-4-6-17)30-23(32)22(38-24(30)33)13-16-7-9-18(10-8-16)29-39(36,37)19-11-12-21(31(34)35)20(14-19)25(26,27)28/h7-15,17,29H,2-6H2,1H3.

What are the key properties of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide?

N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 583.61 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 173046096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).