8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one

C15H16BrF3N2O3S — CID 67480245

IUPAC8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C15H16BrF3N2O3S/c16-11-7-10(15(17,18)19)8-12(9-11)25(23,24)21-5-2-14(3-6-21)1-4-20-13(14)22/h7-9H,1-6H2,(H,20,22)
InChIKeyFPIFOTPRSIHLRY-UHFFFAOYSA-N
MW441.27 g/mol
LogP2.76
Rot. Bonds2

About 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one

8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67480245) has the molecular formula C15H16BrF3N2O3S and a molecular weight of 441.27 g/mol. Its IUPAC name is 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67480245
Molecular FormulaC15H16BrF3N2O3S
Molecular Weight441.27 g/mol
Exact Mass440.00
IUPAC Name8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C15H16BrF3N2O3S/c16-11-7-10(15(17,18)19)8-12(9-11)25(23,24)21-5-2-14(3-6-21)1-4-20-13(14)22/h7-9H,1-6H2,(H,20,22)
InChIKeyFPIFOTPRSIHLRY-UHFFFAOYSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (CID 67480245) is 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FPIFOTPRSIHLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O3S/c16-11-7-10(15(17,18)19)8-12(9-11)25(23,24)21-5-2-14(3-6-21)1-4-20-13(14)22/h7-9H,1-6H2,(H,20,22).
What are the key properties of 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 441.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-bromo-5-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67480245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).