2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C31H36N4O5S — CID 126035631

About 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126035631) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126035631
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
• SMILES: CCc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H36N4O5S/c1-2-24-13-17-27(18-14-24)35(41(38,39)29-11-7-4-8-12-29)22-30(36)34-32-21-25-15-19-28(20-16-25)40-23-31(37)33-26-9-5-3-6-10-26/h4,7-8,11-21,26H,2-3,5-6,9-10,22-23H2,1H3,(H,33,37)(H,34,36)/b32-21-
• InChIKey: ZHPYSOFWGISGJH-QXPFVDMISA-N
• XLogP: 4.42
• TPSA: 117.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126035631) is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is CCc1ccc(N(CC(=O)N/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1.

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

The InChIKey is ZHPYSOFWGISGJH-QXPFVDMISA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-2-24-13-17-27(18-14-24)35(41(38,39)29-11-7-4-8-12-29)22-30(36)34-32-21-25-15-19-28(20-16-25)40-23-31(37)33-26-9-5-3-6-10-26/h4,7-8,11-21,26H,2-3,5-6,9-10,22-23H2,1H3,(H,33,37)(H,34,36)/b32-21-.

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

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 576.72 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126035631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).