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

C24H25N3O6S2 — CID 45378799

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

N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 45378799) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
• PubChem CID: 45378799
• Molecular Formula: C24H25N3O6S2
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
• SMILES: CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)CCCCC1
• InChI: InChI=1S/C24H25N3O6S2/c1-24(13-3-2-4-14-24)16-26-22(28)21(34-23(26)29)15-17-5-7-18(8-6-17)25-35(32,33)20-11-9-19(10-12-20)27(30)31/h5-12,15,25H,2-4,13-14,16H2,1H3/b21-15-
• InChIKey: TWLXALMZQJPFFI-QNGOZBTKSA-N
• XLogP: 5.40
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.40
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-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (CID 45378799) is N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide.

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

The canonical SMILES for N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide is CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)CCCCC1.

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

The InChIKey is TWLXALMZQJPFFI-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-24(13-3-2-4-14-24)16-26-22(28)21(34-23(26)29)15-17-5-7-18(8-6-17)25-35(32,33)20-11-9-19(10-12-20)27(30)31/h5-12,15,25H,2-4,13-14,16H2,1H3/b21-15-.

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

N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 515.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 45378799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).