4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid

C28H35F3N2O8S — CID 162305783

About 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid

4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162305783) has the molecular formula C28H35F3N2O8S and a molecular weight of 616.66 g/mol. Its IUPAC name is 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 162305783
• Molecular Formula: C28H35F3N2O8S
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.21
• IUPAC Name: 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NO)C1(S(=O)(=O)c2ccc(OCCCCCN3CCCc4ccccc43)cc2)CCOCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H34N2O6S.C2HF3O2/c29-25(27-30)26(14-19-33-20-15-26)35(31,32)23-12-10-22(11-13-23)34-18-5-1-4-16-28-17-6-8-21-7-2-3-9-24(21)28;3-2(4,5)1(6)7/h2-3,7,9-13,30H,1,4-6,8,14-20H2,(H,27,29);(H,6,7)
• InChIKey: XTNGVQBHDBRENE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 162305783) is 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)C1(S(=O)(=O)c2ccc(OCCCCCN3CCCc4ccccc43)cc2)CCOCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XTNGVQBHDBRENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6S.C2HF3O2/c29-25(27-30)26(14-19-33-20-15-26)35(31,32)23-12-10-22(11-13-23)34-18-5-1-4-16-28-17-6-8-21-7-2-3-9-24(21)28;3-2(4,5)1(6)7/h2-3,7,9-13,30H,1,4-6,8,14-20H2,(H,27,29);(H,6,7).

What are the key properties of 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid?

4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.66 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(3,4-dihydro-2H-quinolin-1-yl)pentoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162305783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).