1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide

C14H15F3N2O3S — CID 145215692

IUPAC1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
SMILESC=C1CCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C1=O
InChIInChI=1S/C14H15F3N2O3S/c1-10-5-4-8-19(13(10)20)9-11-6-2-3-7-12(11)18-23(21,22)14(15,16)17/h2-3,6-7,18H,1,4-5,8-9H2
InChIKeySEJREUGFLFOZBM-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.63
Rot. Bonds4

About 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide (PubChem CID 145215692) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
PubChem CID145215692
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
SMILESC=C1CCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C1=O
InChIInChI=1S/C14H15F3N2O3S/c1-10-5-4-8-19(13(10)20)9-11-6-2-3-7-12(11)18-23(21,22)14(15,16)17/h2-3,6-7,18H,1,4-5,8-9H2
InChIKeySEJREUGFLFOZBM-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-[2-[[(3E)-3-[(2-fluorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 145215693
N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215688
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-[(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
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-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
CID 177393192
1,1,1-trifluoro-N-[2-[[6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]phenyl]methanesulfonamide
CID 50943847
N,N-dimethyl-2-[2-(trifluoromethylsulfonylamino)phenyl]acetamide
CID 12833907
N-[2-[(5,5-dimethyl-1,3-thiazolidin-3-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 141147546
N-[2-[[(3E)-3-benzylidene-5-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215684

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide (CID 145215692) is 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide is C=C1CCCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C1=O.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is SEJREUGFLFOZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-10-5-4-8-19(13(10)20)9-11-6-2-3-7-12(11)18-23(21,22)14(15,16)17/h2-3,6-7,18H,1,4-5,8-9H2.
What are the key properties of 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 348.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 145215692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).