[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid

C28H27N3O6S2 — CID 174762281

About [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid

[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174762281) has the molecular formula C28H27N3O6S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid
• PubChem CID: 174762281
• Molecular Formula: C28H27N3O6S2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.13
• IUPAC Name: [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid
• SMILES: O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(CS(=O)O)c2)CC1
• InChI: InChI=1S/C28H27N3O6S2/c32-27(31-16-13-28(33,14-17-31)23-7-1-4-20(18-23)19-38(34)35)22-9-11-24(12-10-22)30-39(36,37)25-8-2-5-21-6-3-15-29-26(21)25/h1-12,15,18,30,33H,13-14,16-17,19H2,(H,34,35)
• InChIKey: BRVDMHCTIDPDAV-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid?

The IUPAC name of [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid (CID 174762281) is [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid.

What is the SMILES notation for [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid?

The canonical SMILES for [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(CS(=O)O)c2)CC1.

What is the InChIKey of [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid?

The InChIKey is BRVDMHCTIDPDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S2/c32-27(31-16-13-28(33,14-17-31)23-7-1-4-20(18-23)19-38(34)35)22-9-11-24(12-10-22)30-39(36,37)25-8-2-5-21-6-3-15-29-26(21)25/h1-12,15,18,30,33H,13-14,16-17,19H2,(H,34,35).

What are the key properties of [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid?

[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 565.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174762281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).