3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C36H50N4O7S2 — CID 138680688

About 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680688) has the molecular formula C36H50N4O7S2 and a molecular weight of 714.95 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680688
• Molecular Formula: C36H50N4O7S2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.31
• IUPAC Name: 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CNCCC(C)C)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C36H50N4O7S2/c1-27(2)14-17-38-23-28-10-12-29(13-11-28)30-6-4-9-35(20-30)49(44,45)40-18-15-36(16-19-40)22-31(25-47-36)39-24-32(41)26-46-33-7-5-8-34(21-33)48(42,43)37-3/h4-13,20-21,27,31-32,37-39,41H,14-19,22-26H2,1-3H3
• InChIKey: KLIUNCBHXYTMCC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680688) is 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CNCCC(C)C)cc5)c4)CC3)C2)c1.

What is the InChIKey of 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is KLIUNCBHXYTMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O7S2/c1-27(2)14-17-38-23-28-10-12-29(13-11-28)30-6-4-9-35(20-30)49(44,45)40-18-15-36(16-19-40)22-31(25-47-36)39-24-32(41)26-46-33-7-5-8-34(21-33)48(42,43)37-3/h4-13,20-21,27,31-32,37-39,41H,14-19,22-26H2,1-3H3.

What are the key properties of 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 714.95 g/mol, XLogP of 3.74, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[8-[3-[4-[(3-methylbutylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).