8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one

C16H19F3N2O4S — CID 54591455

IUPAC8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1NCCCC12CCCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)25-12-3-5-13(6-4-12)26(23,24)21-10-2-8-15(11-21)7-1-9-20-14(15)22/h3-6H,1-2,7-11H2,(H,20,22)
InChIKeyFBECOCOEINHZIS-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.27
Rot. Bonds3

About 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one

8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 54591455) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID54591455
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESO=C1NCCCC12CCCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)25-12-3-5-13(6-4-12)26(23,24)21-10-2-8-15(11-21)7-1-9-20-14(15)22/h3-6H,1-2,7-11H2,(H,20,22)
InChIKeyFBECOCOEINHZIS-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

N-{[1-(cyclopentylcarbonyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
CID 16189375
1-(4-Methoxy-benzenesulfonyl)-piperidine-3-carboxylic acid cyclohexylamide
CID 645701
1-(4-Methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid cyclopropylmethyl-amide
CID 1458164
1-(4-Methoxy-benzenesulfonyl)-piperidine-3-carboxylic acid benzylamide
CID 2981985
Cyclohexanecarboxylic acid [1-(4-methoxy-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218799
N-{[1-(cyclopentylacetyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
CID 16189492
4-methoxy-N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}benzenesulfonamide
CID 23723550
1-(4-methoxyphenyl)sulfonyl-N-(3-methylbutyl)piperidine-3-carboxamide
CID 3153025
1-(4-Methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid phenethyl-amide
CID 1081768
1-(4-Methoxy-benzenesulfonyl)-piperidine-4-carboxylic acid cyclohexylmethyl-amide
CID 1452390
N-[2-(1-cyclohexen-1-yl)ethyl]-1-[(4-methoxyphenyl)sulfonyl]-3-piperidinecarboxamide
CID 2980804
1-(4-Methoxy-benzenesulfonyl)-piperidine-3-carboxylic acid phenethyl-amide
CID 3153035

Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one (CID 54591455) is 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one is O=C1NCCCC12CCCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is FBECOCOEINHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c17-16(18,19)25-12-3-5-13(6-4-12)26(23,24)21-10-2-8-15(11-21)7-1-9-20-14(15)22/h3-6H,1-2,7-11H2,(H,20,22).
What are the key properties of 8-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one?
8-[4-(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-[4-(trifluoromethoxy)phenyl]sulfonyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 54591455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).