2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C16H18F3NO5S — CID 138809601

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CCOCC2
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)11-1-3-12(4-2-11)26(23,24)20-9-13(14(21)22)15(10-20)5-7-25-8-6-15/h1-4,13H,5-10H2,(H,21,22)
InChIKeyYTWWYFIJOFIZRV-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.21
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 138809601) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID138809601
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CCOCC2
InChIInChI=1S/C16H18F3NO5S/c17-16(18,19)11-1-3-12(4-2-11)26(23,24)20-9-13(14(21)22)15(10-20)5-7-25-8-6-15/h1-4,13H,5-10H2,(H,21,22)
InChIKeyYTWWYFIJOFIZRV-UHFFFAOYSA-N
XLogP2.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
N-cyclohexyl-2-(4-methoxyphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912689
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598867
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154179
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
(3aR,7aR)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811658

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 138809601) is 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC12CCOCC2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is YTWWYFIJOFIZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c17-16(18,19)11-1-3-12(4-2-11)26(23,24)20-9-13(14(21)22)15(10-20)5-7-25-8-6-15/h1-4,13H,5-10H2,(H,21,22).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 138809601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).