4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

C26H34F3N3O6S — CID 163584854

About 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (PubChem CID 163584854) has the molecular formula C26H34F3N3O6S and a molecular weight of 573.63 g/mol. Its IUPAC name is 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
• PubChem CID: 163584854
• Molecular Formula: C26H34F3N3O6S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
• SMILES: C=N/C(=C\N=C(/C)CCCC(F)(F)F)c1ccc(S(=O)(=O)C2(C(=O)NOC3CCCCO3)CCOCC2)cc1
• InChI: InChI=1S/C26H34F3N3O6S/c1-19(6-5-12-26(27,28)29)31-18-22(30-2)20-8-10-21(11-9-20)39(34,35)25(13-16-36-17-14-25)24(33)32-38-23-7-3-4-15-37-23/h8-11,18,23H,2-7,12-17H2,1H3,(H,32,33)/b22-18-,31-19+
• InChIKey: GKPUEQJVRGNDNL-YOUPUXQVSA-N
• XLogP: 4.78
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?

The IUPAC name of 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (CID 163584854) is 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.

What is the SMILES notation for 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?

The canonical SMILES for 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is C=N/C(=C\N=C(/C)CCCC(F)(F)F)c1ccc(S(=O)(=O)C2(C(=O)NOC3CCCCO3)CCOCC2)cc1.

What is the InChIKey of 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?

The InChIKey is GKPUEQJVRGNDNL-YOUPUXQVSA-N. The full InChI is InChI=1S/C26H34F3N3O6S/c1-19(6-5-12-26(27,28)29)31-18-22(30-2)20-8-10-21(11-9-20)39(34,35)25(13-16-36-17-14-25)24(33)32-38-23-7-3-4-15-37-23/h8-11,18,23H,2-7,12-17H2,1H3,(H,32,33)/b22-18-,31-19+.

What are the key properties of 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?

4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide has a molecular weight of 573.63 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-1-(methylideneamino)-2-(6,6,6-trifluorohexan-2-ylideneamino)ethenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is sourced from PubChem (CID 163584854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).