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

C25H35N3O8S2 — CID 138680951

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

3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680951) has the molecular formula C25H35N3O8S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680951
• Molecular Formula: C25H35N3O8S2
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.19
• IUPAC Name: 3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)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)c4ccc(CO)cc4)CC3)C2)c1
• InChI: InChI=1S/C25H35N3O8S2/c1-26-37(31,32)24-4-2-3-22(13-24)35-18-21(30)15-27-20-14-25(36-17-20)9-11-28(12-10-25)38(33,34)23-7-5-19(16-29)6-8-23/h2-8,13,20-21,26-27,29-30H,9-12,14-18H2,1H3
• InChIKey: RYLGTIROXONXIE-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680951) is 3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)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-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)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)c4ccc(CO)cc4)CC3)C2)c1.

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

The InChIKey is RYLGTIROXONXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O8S2/c1-26-37(31,32)24-4-2-3-22(13-24)35-18-21(30)15-27-20-14-25(36-17-20)9-11-28(12-10-25)38(33,34)23-7-5-19(16-29)6-8-23/h2-8,13,20-21,26-27,29-30H,9-12,14-18H2,1H3.

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

3-[2-hydroxy-3-[[8-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 569.70 g/mol, XLogP of 0.43, 11 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-[4-(hydroxymethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).