[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate

C32H40N4O9S2 — CID 138681399

About [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate

[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate (PubChem CID 138681399) has the molecular formula C32H40N4O9S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate
• PubChem CID: 138681399
• Molecular Formula: C32H40N4O9S2
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.22
• IUPAC Name: [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CNC(=O)OC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CN)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C32H40N4O9S2/c1-34-46(39,40)29-6-3-5-27(17-29)43-21-26(37)20-35-31(38)45-28-18-32(44-22-28)12-14-36(15-13-32)47(41,42)30-7-2-4-25(16-30)24-10-8-23(19-33)9-11-24/h2-11,16-17,26,28,34,37H,12-15,18-22,33H2,1H3,(H,35,38)
• InChIKey: GSXKYKIVWLJJQE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 186.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?

The IUPAC name of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate (CID 138681399) is [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate.

What is the SMILES notation for [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?

The canonical SMILES for [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate is CNS(=O)(=O)c1cccc(OCC(O)CNC(=O)OC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(CN)cc5)c4)CC3)C2)c1.

What is the InChIKey of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?

The InChIKey is GSXKYKIVWLJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O9S2/c1-34-46(39,40)29-6-3-5-27(17-29)43-21-26(37)20-35-31(38)45-28-18-32(44-22-28)12-14-36(15-13-32)47(41,42)30-7-2-4-25(16-30)24-10-8-23(19-33)9-11-24/h2-11,16-17,26,28,34,37H,12-15,18-22,33H2,1H3,(H,35,38).

What are the key properties of [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate?

[8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[3-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl] N-[2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 138681399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).