3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid

C31H37N3O9S2 — CID 138681829

About 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid

3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid (PubChem CID 138681829) has the molecular formula C31H37N3O9S2 and a molecular weight of 659.78 g/mol. Its IUPAC name is 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid
• PubChem CID: 138681829
• Molecular Formula: C31H37N3O9S2
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.20
• IUPAC Name: 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(C(=O)O)c5)c4)CC3)C2)c1
• InChI: InChI=1S/C31H37N3O9S2/c1-32-44(38,39)28-9-4-8-27(17-28)42-21-26(35)19-33-25-18-31(43-20-25)11-13-34(14-12-31)45(40,41)29-10-3-6-23(16-29)22-5-2-7-24(15-22)30(36)37/h2-10,15-17,25-26,32-33,35H,11-14,18-21H2,1H3,(H,36,37)
• InChIKey: JHVIFHMUJSZINE-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid (CID 138681829) is 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(C(=O)O)c5)c4)CC3)C2)c1.

What is the InChIKey of 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid?

The InChIKey is JHVIFHMUJSZINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O9S2/c1-32-44(38,39)28-9-4-8-27(17-28)42-21-26(35)19-33-25-18-31(43-20-25)11-13-34(14-12-31)45(40,41)29-10-3-6-23(16-29)22-5-2-7-24(15-22)30(36)37/h2-10,15-17,25-26,32-33,35H,11-14,18-21H2,1H3,(H,36,37).

What are the key properties of 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid?

3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid has a molecular weight of 659.78 g/mol, XLogP of 2.30, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]benzoic acid is sourced from PubChem (CID 138681829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).