9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

C15H16BrF3N2O3S — CID 54591537

IUPAC9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1Br)C2
InChIInChI=1S/C15H16BrF3N2O3S/c16-11-8-10(15(17,18)19)2-3-12(11)25(23,24)21-7-1-4-14(9-21)5-6-20-13(14)22/h2-3,8H,1,4-7,9H2,(H,20,22)
InChIKeyHAQQSYBVKHSROP-UHFFFAOYSA-N
MW441.27 g/mol
LogP2.76
Rot. Bonds2

About 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one

9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 54591537) has the molecular formula C15H16BrF3N2O3S and a molecular weight of 441.27 g/mol. Its IUPAC name is 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
PubChem CID54591537
Molecular FormulaC15H16BrF3N2O3S
Molecular Weight441.27 g/mol
Exact Mass440.00
IUPAC Name9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1Br)C2
InChIInChI=1S/C15H16BrF3N2O3S/c16-11-8-10(15(17,18)19)2-3-12(11)25(23,24)21-7-1-4-14(9-21)5-6-20-13(14)22/h2-3,8H,1,4-7,9H2,(H,20,22)
InChIKeyHAQQSYBVKHSROP-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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Related Compounds

1-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-N-cycloheptylpiperidine-4-carboxamide
CID 57391545
7-{[4-(Trifluoromethyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decan-1-one
CID 54591312
7-{[3-(Trifluoromethyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decan-1-one
CID 54591389
7-{[2-Methyl-4-(trifluoromethyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decan-1-one
CID 54591538
9-[4-Methyl-2-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 54591624
8-{[4-(Trifluoromethyl)phenyl]sulfonyl}-2,8-diazaspiro[4.5]decan-1-one
CID 54591772
9-[4-Bromo-2-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 67479131
7-{[2-Bromo-5-(trifluoromethyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decan-1-one
CID 67479251
7-{[4-Bromo-3-(trifluoromethyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decan-1-one
CID 67479272
7-{[3-Bromo-5-(trifluoromethyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decan-1-one
CID 67479373
8-{[2-Bromo-4-(trifluoromethyl)phenyl]sulfonyl}-2,8-diazaspiro[4.5]decan-1-one
CID 67480110
8-{[3-Bromo-5-(trifluoromethyl)phenyl]sulfonyl}-2,8-diazaspiro[4.5]decan-1-one
CID 67480245

Frequently Asked Questions

What is the IUPAC name of 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one (CID 54591537) is 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1Br)C2.
What is the InChIKey of 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is HAQQSYBVKHSROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O3S/c16-11-8-10(15(17,18)19)2-3-12(11)25(23,24)21-7-1-4-14(9-21)5-6-20-13(14)22/h2-3,8H,1,4-7,9H2,(H,20,22).
What are the key properties of 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one?
9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-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 9-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 54591537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).