N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C16H19F3N2O4S — CID 145215681

IUPACN-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC1(C)CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)C1=O
InChIInChI=1S/C16H19F3N2O4S/c1-3-15(2)8-9-21(14(23)13(15)22)10-11-6-4-5-7-12(11)20-26(24,25)16(17,18)19/h4-7,20H,3,8-10H2,1-2H3
InChIKeyJEGZLGIKCLBBEL-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.67
Rot. Bonds5

About N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 145215681) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID145215681
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC NameN-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCC1(C)CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)C1=O
InChIInChI=1S/C16H19F3N2O4S/c1-3-15(2)8-9-21(14(23)13(15)22)10-11-6-4-5-7-12(11)20-26(24,25)16(17,18)19/h4-7,20H,3,8-10H2,1-2H3
InChIKeyJEGZLGIKCLBBEL-UHFFFAOYSA-N
XLogP2.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
CID 145215692
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-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 145215693
1,1,1-trifluoro-N-[2-[(2-oxo-4H-1,3-oxazin-3-yl)methyl]phenyl]methanesulfonamide
CID 141203164
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
N-[2-[(5,5-dimethyl-1,3-thiazolidin-3-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 141147546
N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215688
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
N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215684
N,N-dimethyl-2-[2-(trifluoromethylsulfonylamino)phenyl]acetamide
CID 12833907

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 145215681) is N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCC1(C)CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)C1=O.
What is the InChIKey of N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JEGZLGIKCLBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-3-15(2)8-9-21(14(23)13(15)22)10-11-6-4-5-7-12(11)20-26(24,25)16(17,18)19/h4-7,20H,3,8-10H2,1-2H3.
What are the key properties of N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 392.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 145215681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).