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

C25H24F3N3O8S3 — CID 173047515

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

N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 173047515) has the molecular formula C25H24F3N3O8S3 and a molecular weight of 647.68 g/mol. Its IUPAC name is N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 173047515
• Molecular Formula: C25H24F3N3O8S3
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.07
• IUPAC Name: N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CS(=O)(=O)C(C1CCCCC1)N1C(=O)SC(=Cc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)cc2)C1=O
• InChI: InChI=1S/C25H24F3N3O8S3/c1-41(36,37)23(16-5-3-2-4-6-16)30-22(32)21(40-24(30)33)13-15-7-9-17(10-8-15)29-42(38,39)18-11-12-20(31(34)35)19(14-18)25(26,27)28/h7-14,16,23,29H,2-6H2,1H3
• InChIKey: FYZUCTYHSJKMBR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 160.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide (CID 173047515) is N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)C(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-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is FYZUCTYHSJKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O8S3/c1-41(36,37)23(16-5-3-2-4-6-16)30-22(32)21(40-24(30)33)13-15-7-9-17(10-8-15)29-42(38,39)18-11-12-20(31(34)35)19(14-18)25(26,27)28/h7-14,16,23,29H,2-6H2,1H3.

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

N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 647.68 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[cyclohexyl(methylsulfonyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 173047515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).