4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide

C30H35N3O3S — CID 69355786

About 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide

4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide (PubChem CID 69355786) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
• PubChem CID: 69355786
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)NC2CCCN2CCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1
• InChI: InChI=1S/C30H35N3O3S/c1-30(2,3)26-13-17-28(18-14-26)37(34,35)32-29-6-4-19-33(29)20-5-21-36-27-15-11-25(12-16-27)24-9-7-23(22-31)8-10-24/h7-18,29,32H,4-6,19-21H2,1-3H3
• InChIKey: BOUCCLJBVCCNCJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.69
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-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide (CID 69355786) is 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NC2CCCN2CCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide?

The InChIKey is BOUCCLJBVCCNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-30(2,3)26-13-17-28(18-14-26)37(34,35)32-29-6-4-19-33(29)20-5-21-36-27-15-11-25(12-16-27)24-9-7-23(22-31)8-10-24/h7-18,29,32H,4-6,19-21H2,1-3H3.

What are the key properties of 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide?

4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide has a molecular weight of 517.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 69355786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).