4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide

C27H33N3O3S — CID 69355348

About 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide

4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide (PubChem CID 69355348) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide
• PubChem CID: 69355348
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide
• SMILES: CC(C)c1ccc(S(=O)(=O)NC2CCCN2CCCOc2ccc(-c3ccccn3)cc2)cc1
• InChI: InChI=1S/C27H33N3O3S/c1-21(2)22-11-15-25(16-12-22)34(31,32)29-27-8-5-18-30(27)19-6-20-33-24-13-9-23(10-14-24)26-7-3-4-17-28-26/h3-4,7,9-17,21,27,29H,5-6,8,18-20H2,1-2H3
• InChIKey: VHAFQURYXUAZTA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide?

The IUPAC name of 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide (CID 69355348) is 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide?

The canonical SMILES for 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NC2CCCN2CCCOc2ccc(-c3ccccn3)cc2)cc1.

What is the InChIKey of 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide?

The InChIKey is VHAFQURYXUAZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-21(2)22-11-15-25(16-12-22)34(31,32)29-27-8-5-18-30(27)19-6-20-33-24-13-9-23(10-14-24)26-7-3-4-17-28-26/h3-4,7,9-17,21,27,29H,5-6,8,18-20H2,1-2H3.

What are the key properties of 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide?

4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide has a molecular weight of 479.65 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-N-[1-[3-(4-pyridin-2-ylphenoxy)propyl]pyrrolidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 69355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).