N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C32H38N4O6S — CID 126189913

About N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 126189913) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
• PubChem CID: 126189913
• Molecular Formula: C32H38N4O6S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.25
• IUPAC Name: N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H38N4O6S/c1-3-41-28-17-19-30(20-18-28)43(39,40)36(27-13-9-24(2)10-14-27)22-31(37)35-33-21-25-11-15-29(16-12-25)42-23-32(38)34-26-7-5-4-6-8-26/h9-21,26H,3-8,22-23H2,1-2H3,(H,34,38)(H,35,37)/b33-21-
• InChIKey: FGYXOGNYHKTVSH-HWIUFGAZSA-N
• XLogP: 4.57
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 126189913) is N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)c2ccc(C)cc2)cc1.

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

The InChIKey is FGYXOGNYHKTVSH-HWIUFGAZSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-3-41-28-17-19-30(20-18-28)43(39,40)36(27-13-9-24(2)10-14-27)22-31(37)35-33-21-25-11-15-29(16-12-25)42-23-32(38)34-26-7-5-4-6-8-26/h9-21,26H,3-8,22-23H2,1-2H3,(H,34,38)(H,35,37)/b33-21-.

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

N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 606.75 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 126189913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).