N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide

C25H24F3N3O6S2 — CID 173046082

About N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide

N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide (PubChem CID 173046082) 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]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide
• PubChem CID: 173046082
• 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]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide
• SMILES: Cc1c(F)c(S(=O)(=O)Nc2ccc(C=C3SC(=O)N(C(C)C4CCCCC4)C3=O)cc2)c(F)c(F)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H24F3N3O6S2/c1-13-19(26)23(21(28)20(27)22(13)31(34)35)39(36,37)29-17-10-8-15(9-11-17)12-18-24(32)30(25(33)38-18)14(2)16-6-4-3-5-7-16/h8-12,14,16,29H,3-7H2,1-2H3
• InChIKey: OTSBUHADVMLGBD-UHFFFAOYSA-N
• XLogP: 6.13
• 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	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide?

The IUPAC name of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide (CID 173046082) is N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide is Cc1c(F)c(S(=O)(=O)Nc2ccc(C=C3SC(=O)N(C(C)C4CCCCC4)C3=O)cc2)c(F)c(F)c1[N+](=O)[O-].

What is the InChIKey of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide?

The InChIKey is OTSBUHADVMLGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6S2/c1-13-19(26)23(21(28)20(27)22(13)31(34)35)39(36,37)29-17-10-8-15(9-11-17)12-18-24(32)30(25(33)38-18)14(2)16-6-4-3-5-7-16/h8-12,14,16,29H,3-7H2,1-2H3.

What are the key properties of N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide?

N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide has a molecular weight of 583.61 g/mol, XLogP of 6.13, 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]-2,3,6-trifluoro-5-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 173046082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).