2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one

C24H27F3N2O6S — CID 59577883

IUPAC2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCOCCOc1ccc(N2CCC3(CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)C2=O)cc1
InChIInChI=1S/C24H27F3N2O6S/c1-33-16-17-34-19-8-6-18(7-9-19)29-15-12-23(22(29)30)10-13-28(14-11-23)36(31,32)21-5-3-2-4-20(21)35-24(25,26)27/h2-9H,10-17H2,1H3
InChIKeyILHRPNQMBRCZGP-UHFFFAOYSA-N
MW528.55 g/mol
LogP3.82
Rot. Bonds8

About 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one

2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 59577883) has the molecular formula C24H27F3N2O6S and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID59577883
Molecular FormulaC24H27F3N2O6S
Molecular Weight528.55 g/mol
Exact Mass528.15
IUPAC Name2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCOCCOc1ccc(N2CCC3(CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)C2=O)cc1
InChIInChI=1S/C24H27F3N2O6S/c1-33-16-17-34-19-8-6-18(7-9-19)29-15-12-23(22(29)30)10-13-28(14-11-23)36(31,32)21-5-3-2-4-20(21)35-24(25,26)27/h2-9H,10-17H2,1H3
InChIKeyILHRPNQMBRCZGP-UHFFFAOYSA-N
XLogP3.82
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (CID 59577883) is 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is COCCOc1ccc(N2CCC3(CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)C2=O)cc1.
What is the InChIKey of 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ILHRPNQMBRCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O6S/c1-33-16-17-34-19-8-6-18(7-9-19)29-15-12-23(22(29)30)10-13-28(14-11-23)36(31,32)21-5-3-2-4-20(21)35-24(25,26)27/h2-9H,10-17H2,1H3.
What are the key properties of 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 528.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxy)phenyl]-8-[2-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 59577883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).