N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide

C29H34N2O5S — CID 54573580

About N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide

N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54573580) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 54573580
• Molecular Formula: C29H34N2O5S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide
• SMILES: CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1
• InChI: InChI=1S/C29H34N2O5S/c1-4-15-29(16-5-2)19-24(32)26(28(33)36-29)23(6-3)21-11-7-13-22(18-21)31-37(34,35)25-14-8-10-20-12-9-17-30-27(20)25/h7-14,17-18,23,26,31H,4-6,15-16,19H2,1-3H3
• InChIKey: ZZADSJNSOJAGMZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide (CID 54573580) is N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide is CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1.

What is the InChIKey of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is ZZADSJNSOJAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-4-15-29(16-5-2)19-24(32)26(28(33)36-29)23(6-3)21-11-7-13-22(18-21)31-37(34,35)25-14-8-10-20-12-9-17-30-27(20)25/h7-14,17-18,23,26,31H,4-6,15-16,19H2,1-3H3.

What are the key properties of N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide?

N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 522.67 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 54573580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).