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

C16H19F3N2O4S — CID 54591453

IUPAC8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1NCCCC12CCCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)25-12-4-1-5-13(10-12)26(23,24)21-9-3-7-15(11-21)6-2-8-20-14(15)22/h1,4-5,10H,2-3,6-9,11H2,(H,20,22)
InChIKeyKKPPIYGWNFYBEU-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.27
Rot. Bonds3

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

8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 54591453) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID54591453
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1NCCCC12CCCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)25-12-4-1-5-13(10-12)26(23,24)21-9-3-7-15(11-21)6-2-8-20-14(15)22/h1,4-5,10H,2-3,6-9,11H2,(H,20,22)
InChIKeyKKPPIYGWNFYBEU-UHFFFAOYSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
CID 54591621
9-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 67479272
(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ol
CID 107225119
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
9-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 67479131
8-[3-chloro-4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 54591927
4-[2-[3-(trifluoromethoxy)phenyl]ethyl]-8-[3-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 143985135
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975025
4,8-bis[[3-(trifluoromethoxy)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;prop-1-ene
CID 144828064
N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987824
1-(2,4-dimethylphenyl)-4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 167932774

Frequently Asked Questions

What is the IUPAC name of 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one (CID 54591453) is 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one is O=C1NCCCC12CCCN(S(=O)(=O)c1cccc(OC(F)(F)F)c1)C2.
What is the InChIKey of 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is KKPPIYGWNFYBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c17-16(18,19)25-12-4-1-5-13(10-12)26(23,24)21-9-3-7-15(11-21)6-2-8-20-14(15)22/h1,4-5,10H,2-3,6-9,11H2,(H,20,22).
What are the key properties of 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 392.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 54591453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).