3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide

C32H42N4O9S3 — CID 138681464

About 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide

3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 138681464) has the molecular formula C32H42N4O9S3 and a molecular weight of 722.91 g/mol. Its IUPAC name is 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 138681464
• Molecular Formula: C32H42N4O9S3
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.21
• IUPAC Name: 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5cccc(S(=O)(=O)N(C)C)c5)c4)CC3)C2)c1
• InChI: InChI=1S/C32H42N4O9S3/c1-33-46(38,39)29-10-6-9-28(19-29)44-23-27(37)21-34-26-20-32(45-22-26)13-15-36(16-14-32)48(42,43)31-12-5-8-25(18-31)24-7-4-11-30(17-24)47(40,41)35(2)3/h4-12,17-19,26-27,33-34,37H,13-16,20-23H2,1-3H3/t26?,27-/m0/s1
• InChIKey: OWLUEGVNKSKUFD-GEVKEYJPSA-N
• XLogP: 1.85
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide (CID 138681464) is 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide.

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

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

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

The InChIKey is OWLUEGVNKSKUFD-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H42N4O9S3/c1-33-46(38,39)29-10-6-9-28(19-29)44-23-27(37)21-34-26-20-32(45-22-26)13-15-36(16-14-32)48(42,43)31-12-5-8-25(18-31)24-7-4-11-30(17-24)47(40,41)35(2)3/h4-12,17-19,26-27,33-34,37H,13-16,20-23H2,1-3H3/t26?,27-/m0/s1.

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

3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 722.91 g/mol, XLogP of 1.85, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[[(2S)-2-hydroxy-3-[3-(methylsulfamoyl)phenoxy]propyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]sulfonyl]phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 138681464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).