N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide

C24H29IN4O5S — CID 126035170

About N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 126035170) has the molecular formula C24H29IN4O5S and a molecular weight of 612.49 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
• PubChem CID: 126035170
• Molecular Formula: C24H29IN4O5S
• Molecular Weight: 612.49 g/mol
• Exact Mass: 612.09
• IUPAC Name: N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
• SMILES: CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCC(=O)NC2CCCCC2)cc1)c1ccc(I)cc1
• InChI: InChI=1S/C24H29IN4O5S/c1-35(32,33)29(21-11-9-19(25)10-12-21)16-23(30)28-26-15-18-7-13-22(14-8-18)34-17-24(31)27-20-5-3-2-4-6-20/h7-15,20H,2-6,16-17H2,1H3,(H,27,31)(H,28,30)/b26-15-
• InChIKey: QXANRCIEGKOZHM-YSMPRRRNSA-N
• XLogP: 3.04
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 126035170) is N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

What is the SMILES notation for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?

The canonical SMILES for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCC(=O)NC2CCCCC2)cc1)c1ccc(I)cc1.

What is the InChIKey of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?

The InChIKey is QXANRCIEGKOZHM-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H29IN4O5S/c1-35(32,33)29(21-11-9-19(25)10-12-21)16-23(30)28-26-15-18-7-13-22(14-8-18)34-17-24(31)27-20-5-3-2-4-6-20/h7-15,20H,2-6,16-17H2,1H3,(H,27,31)(H,28,30)/b26-15-.

What are the key properties of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide?

N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 612.49 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126035170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).