N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide

C30H37N3O5S — CID 101364306

About N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide

N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide (PubChem CID 101364306) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide
• PubChem CID: 101364306
• Molecular Formula: C30H37N3O5S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide
• SMILES: Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H37N3O5S/c1-22-17-24(28-7-5-6-8-29(28)31-22)19-38-26-9-11-27(12-10-26)39(36,37)20-25(33(35)21-34)18-23-13-15-32(16-14-23)30(2,3)4/h5-12,17-18,21,25,35H,13-16,19-20H2,1-4H3
• InChIKey: WHBAXJLVGKGGSS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide?

The IUPAC name of N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide (CID 101364306) is N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide.

What is the SMILES notation for N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide?

The canonical SMILES for N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide is Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1.

What is the InChIKey of N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide?

The InChIKey is WHBAXJLVGKGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22-17-24(28-7-5-6-8-29(28)31-22)19-38-26-9-11-27(12-10-26)39(36,37)20-25(33(35)21-34)18-23-13-15-32(16-14-23)30(2,3)4/h5-12,17-18,21,25,35H,13-16,19-20H2,1-4H3.

What are the key properties of N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide?

N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide has a molecular weight of 551.71 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-tert-butylpiperidin-4-ylidene)-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylpropan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 101364306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).