8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one

C17H18F6N2O3S — CID 54591621

IUPAC8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1NCCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H18F6N2O3S/c18-16(19,20)11-7-12(17(21,22)23)9-13(8-11)29(27,28)25-6-2-4-15(10-25)3-1-5-24-14(15)26/h7-9H,1-6,10H2,(H,24,26)
InChIKeyUBVSIDSGDMELLB-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.41
Rot. Bonds2

About 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one

8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 54591621) has the molecular formula C17H18F6N2O3S and a molecular weight of 444.40 g/mol. Its IUPAC name is 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID54591621
Molecular FormulaC17H18F6N2O3S
Molecular Weight444.40 g/mol
Exact Mass444.09
IUPAC Name8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1NCCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H18F6N2O3S/c18-16(19,20)11-7-12(17(21,22)23)9-13(8-11)29(27,28)25-6-2-4-15(10-25)3-1-5-24-14(15)26/h7-9H,1-6,10H2,(H,24,26)
InChIKeyUBVSIDSGDMELLB-UHFFFAOYSA-N
XLogP3.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one (CID 54591621) is 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one is O=C1NCCCC12CCCN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is UBVSIDSGDMELLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N2O3S/c18-16(19,20)11-7-12(17(21,22)23)9-13(8-11)29(27,28)25-6-2-4-15(10-25)3-1-5-24-14(15)26/h7-9H,1-6,10H2,(H,24,26).
What are the key properties of 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 444.40 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 54591621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).