1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide

C20H22F3NO4S — CID 170691228

IUPAC1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(/C=C/C(=O)C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C20H22F3NO4S/c1-18(2)14-9-10-19(18,17(26)11-14)12-29(27,28)24-15-6-3-13(4-7-15)5-8-16(25)20(21,22)23/h3-8,14,24H,9-12H2,1-2H3/b8-5+
InChIKeyWAUTXTSCRVHXEA-VMPITWQZSA-N
MW429.46 g/mol
LogP3.97
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide

1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide (PubChem CID 170691228) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide
PubChem CID170691228
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(/C=C/C(=O)C(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C20H22F3NO4S/c1-18(2)14-9-10-19(18,17(26)11-14)12-29(27,28)24-15-6-3-13(4-7-15)5-8-16(25)20(21,22)23/h3-8,14,24H,9-12H2,1-2H3/b8-5+
InChIKeyWAUTXTSCRVHXEA-VMPITWQZSA-N
XLogP3.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide (CID 170691228) is 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(/C=C/C(=O)C(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide?
The InChIKey is WAUTXTSCRVHXEA-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-18(2)14-9-10-19(18,17(26)11-14)12-29(27,28)24-15-6-3-13(4-7-15)5-8-16(25)20(21,22)23/h3-8,14,24H,9-12H2,1-2H3/b8-5+.
What are the key properties of 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide?
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide has a molecular weight of 429.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 170691228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).