[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid

C28H34N4O9S2 — CID 138681501

About [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid

[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid (PubChem CID 138681501) has the molecular formula C28H34N4O9S2 and a molecular weight of 634.73 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid
• PubChem CID: 138681501
• Molecular Formula: C28H34N4O9S2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.18
• IUPAC Name: [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN(C(=O)O)C2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C28H34N4O9S2/c1-29-42(36,37)24-7-4-6-23(14-24)40-19-22(33)17-32(27(34)35)21-15-28(41-18-21)9-11-31(12-10-28)43(38,39)25-13-20-5-2-3-8-26(20)30-16-25/h2-8,13-14,16,21-22,29,33H,9-12,15,17-19H2,1H3,(H,34,35)
• InChIKey: NJBRQBLDEILNQD-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 175.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid?

The IUPAC name of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid (CID 138681501) is [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid.

What is the SMILES notation for [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid?

The canonical SMILES for [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid is CNS(=O)(=O)c1cccc(OCC(O)CN(C(=O)O)C2COC3(CCN(S(=O)(=O)c4cnc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid?

The InChIKey is NJBRQBLDEILNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O9S2/c1-29-42(36,37)24-7-4-6-23(14-24)40-19-22(33)17-32(27(34)35)21-15-28(41-18-21)9-11-31(12-10-28)43(38,39)25-13-20-5-2-3-8-26(20)30-16-25/h2-8,13-14,16,21-22,29,33H,9-12,15,17-19H2,1H3,(H,34,35).

What are the key properties of [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid?

[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid has a molecular weight of 634.73 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]-(8-quinolin-3-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)carbamic acid is sourced from PubChem (CID 138681501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).