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

C25H32F3N3O7S2 — CID 138680968

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

3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680968) has the molecular formula C25H32F3N3O7S2 and a molecular weight of 607.67 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680968
• Molecular Formula: C25H32F3N3O7S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.16
• IUPAC Name: 3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)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(C(F)(F)F)cc4)CC3)C2)c1
• InChI: InChI=1S/C25H32F3N3O7S2/c1-29-39(33,34)23-4-2-3-21(13-23)37-17-20(32)15-30-19-14-24(38-16-19)9-11-31(12-10-24)40(35,36)22-7-5-18(6-8-22)25(26,27)28/h2-8,13,19-20,29-30,32H,9-12,14-17H2,1H3
• InChIKey: SSCGWXSAHHGUSA-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680968) is 3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)cc4)CC3)C2)c1.

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

The InChIKey is SSCGWXSAHHGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O7S2/c1-29-39(33,34)23-4-2-3-21(13-23)37-17-20(32)15-30-19-14-24(38-16-19)9-11-31(12-10-24)40(35,36)22-7-5-18(6-8-22)25(26,27)28/h2-8,13,19-20,29-30,32H,9-12,14-17H2,1H3.

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

3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 607.67 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[8-[4-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).