3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide

C32H43N3O7S2 — CID 138682428

About 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide (PubChem CID 138682428) has the molecular formula C32H43N3O7S2 and a molecular weight of 645.84 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide
• PubChem CID: 138682428
• Molecular Formula: C32H43N3O7S2
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.25
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide
• SMILES: CCCCCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C32H43N3O7S2/c1-2-3-6-16-34-43(37,38)30-11-7-10-29(20-30)41-24-28(36)22-33-27-21-32(42-23-27)14-17-35(18-15-32)44(39,40)31-13-12-25-8-4-5-9-26(25)19-31/h4-5,7-13,19-20,27-28,33-34,36H,2-3,6,14-18,21-24H2,1H3/t27?,28-/m0/s1
• InChIKey: TVWYZJUIIHBDFZ-CPRJBALCSA-N
• XLogP: 3.65
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide (CID 138682428) is 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide?

The InChIKey is TVWYZJUIIHBDFZ-CPRJBALCSA-N. The full InChI is InChI=1S/C32H43N3O7S2/c1-2-3-6-16-34-43(37,38)30-11-7-10-29(20-30)41-24-28(36)22-33-27-21-32(42-23-27)14-17-35(18-15-32)44(39,40)31-13-12-25-8-4-5-9-26(25)19-31/h4-5,7-13,19-20,27-28,33-34,36H,2-3,6,14-18,21-24H2,1H3/t27?,28-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide has a molecular weight of 645.84 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-pentylbenzenesulfonamide is sourced from PubChem (CID 138682428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).