4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide

C24H25ClN2O4S2 — CID 74949311

About 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide

4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide (PubChem CID 74949311) has the molecular formula C24H25ClN2O4S2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
• PubChem CID: 74949311
• Molecular Formula: C24H25ClN2O4S2
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.09
• IUPAC Name: 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
• SMILES: CC1(CN2C(=O)SC(=Cc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)C2=O)CCCCC1
• InChI: InChI=1S/C24H25ClN2O4S2/c1-24(13-3-2-4-14-24)16-27-22(28)21(32-23(27)29)15-17-5-9-19(10-6-17)26-33(30,31)20-11-7-18(25)8-12-20/h5-12,15,26H,2-4,13-14,16H2,1H3
• InChIKey: DEWVIIHDJFWMOI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide (CID 74949311) is 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide is CC1(CN2C(=O)SC(=Cc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)C2=O)CCCCC1.

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

The InChIKey is DEWVIIHDJFWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S2/c1-24(13-3-2-4-14-24)16-27-22(28)21(32-23(27)29)15-17-5-9-19(10-6-17)26-33(30,31)20-11-7-18(25)8-12-20/h5-12,15,26H,2-4,13-14,16H2,1H3.

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

4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide has a molecular weight of 505.06 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 74949311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).