9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

C16H16F6N2O3S — CID 54591457

IUPAC9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C2
InChIInChI=1S/C16H16F6N2O3S/c17-15(18,19)10-2-3-11(16(20,21)22)12(8-10)28(26,27)24-7-1-4-14(9-24)5-6-23-13(14)25/h2-3,8H,1,4-7,9H2,(H,23,25)
InChIKeyVXUJTDRWLIARLT-UHFFFAOYSA-N
MW430.37 g/mol
LogP3.02
Rot. Bonds2

About 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 54591457) has the molecular formula C16H16F6N2O3S and a molecular weight of 430.37 g/mol. Its IUPAC name is 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
PubChem CID54591457
Molecular FormulaC16H16F6N2O3S
Molecular Weight430.37 g/mol
Exact Mass430.08
IUPAC Name9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C2
InChIInChI=1S/C16H16F6N2O3S/c17-15(18,19)10-2-3-11(16(20,21)22)12(8-10)28(26,27)24-7-1-4-14(9-24)5-6-23-13(14)25/h2-3,8H,1,4-7,9H2,(H,23,25)
InChIKeyVXUJTDRWLIARLT-UHFFFAOYSA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (CID 54591457) is 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C2.
What is the InChIKey of 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is VXUJTDRWLIARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O3S/c17-15(18,19)10-2-3-11(16(20,21)22)12(8-10)28(26,27)24-7-1-4-14(9-24)5-6-23-13(14)25/h2-3,8H,1,4-7,9H2,(H,23,25).
What are the key properties of 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 430.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,5-bis(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).