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

C15H16BrF3N2O3S — CID 67480110

IUPAC8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1Br)CC2
InChIInChI=1S/C15H16BrF3N2O3S/c16-11-9-10(15(17,18)19)1-2-12(11)25(23,24)21-7-4-14(5-8-21)3-6-20-13(14)22/h1-2,9H,3-8H2,(H,20,22)
InChIKeyGKLYSSLCRKTFNP-UHFFFAOYSA-N
MW441.27 g/mol
LogP2.76
Rot. Bonds2

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

8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67480110) has the molecular formula C15H16BrF3N2O3S and a molecular weight of 441.27 g/mol. Its IUPAC name is 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67480110
Molecular FormulaC15H16BrF3N2O3S
Molecular Weight441.27 g/mol
Exact Mass440.00
IUPAC Name8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1Br)CC2
InChIInChI=1S/C15H16BrF3N2O3S/c16-11-9-10(15(17,18)19)1-2-12(11)25(23,24)21-7-4-14(5-8-21)3-6-20-13(14)22/h1-2,9H,3-8H2,(H,20,22)
InChIKeyGKLYSSLCRKTFNP-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-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one (CID 67480110) is 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1Br)CC2.
What is the InChIKey of 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is GKLYSSLCRKTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O3S/c16-11-9-10(15(17,18)19)1-2-12(11)25(23,24)21-7-4-14(5-8-21)3-6-20-13(14)22/h1-2,9H,3-8H2,(H,20,22).
What are the key properties of 8-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one?
8-[2-bromo-4-(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-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67480110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).