3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine

C24H27F6NO3S — CID 118220797

About 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine

3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine (PubChem CID 118220797) has the molecular formula C24H27F6NO3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine
• PubChem CID: 118220797
• Molecular Formula: C24H27F6NO3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine
• SMILES: CCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(N)C2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H27F6NO3S/c1-2-3-15-34-22(23(25,26)27,24(28,29)30)18-11-9-17(10-12-18)21(14-13-19(31)16-21)35(32,33)20-7-5-4-6-8-20/h4-12,19H,2-3,13-16,31H2,1H3
• InChIKey: WASVOSHHNBYJBK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine?

The IUPAC name of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine (CID 118220797) is 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine.

What is the SMILES notation for 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine?

The canonical SMILES for 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine is CCCCOC(c1ccc(C2(S(=O)(=O)c3ccccc3)CCC(N)C2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine?

The InChIKey is WASVOSHHNBYJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6NO3S/c1-2-3-15-34-22(23(25,26)27,24(28,29)30)18-11-9-17(10-12-18)21(14-13-19(31)16-21)35(32,33)20-7-5-4-6-8-20/h4-12,19H,2-3,13-16,31H2,1H3.

What are the key properties of 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine?

3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine has a molecular weight of 523.54 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-3-[4-(2-butoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]cyclopentan-1-amine is sourced from PubChem (CID 118220797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).