1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide

C20H24F3N3O4S — CID 145215612

IUPAC1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide
SMILESC=CCO/N=C1/C(=O)N(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCC12CCCC2
InChIInChI=1S/C20H24F3N3O4S/c1-2-13-30-24-17-18(27)26(12-11-19(17)9-5-6-10-19)14-15-7-3-4-8-16(15)25-31(28,29)20(21,22)23/h2-4,7-8,25H,1,5-6,9-14H2/b24-17-
InChIKeyHWUNNJCJMJVXOV-ULJHMMPZSA-N
MW459.49 g/mol
LogP3.80
Rot. Bonds7

About 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide (PubChem CID 145215612) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide
PubChem CID145215612
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide
SMILESC=CCO/N=C1/C(=O)N(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCC12CCCC2
InChIInChI=1S/C20H24F3N3O4S/c1-2-13-30-24-17-18(27)26(12-11-19(17)9-5-6-10-19)14-15-7-3-4-8-16(15)25-31(28,29)20(21,22)23/h2-4,7-8,25H,1,5-6,9-14H2/b24-17-
InChIKeyHWUNNJCJMJVXOV-ULJHMMPZSA-N
XLogP3.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
CID 145215692
N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215681
1,1,1-trifluoro-N-[2-[(9-methoxy-8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]methanesulfonamide
CID 145215623
1,1,1-trifluoro-N-[2-[(2-oxo-6,6-dipropyl-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
CID 50943935
1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 145215693
ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 145215566
N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215688
1,1,1-trifluoro-N-[2-[(2-oxo-4H-1,3-oxazin-3-yl)methyl]phenyl]methanesulfonamide
CID 141203164
ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane
CID 145215596
1,1,1-trifluoro-N-[2-[[6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]phenyl]methanesulfonamide
CID 50943847
ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 145215559
N-[2-[(5,5-dimethyl-1,3-thiazolidin-3-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 141147546

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide (CID 145215612) is 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide is C=CCO/N=C1/C(=O)N(Cc2ccccc2NS(=O)(=O)C(F)(F)F)CCC12CCCC2.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is HWUNNJCJMJVXOV-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-2-13-30-24-17-18(27)26(12-11-19(17)9-5-6-10-19)14-15-7-3-4-8-16(15)25-31(28,29)20(21,22)23/h2-4,7-8,25H,1,5-6,9-14H2/b24-17-.
What are the key properties of 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 459.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 145215612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).