1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide

C13H15F3N2O4S — CID 177393192

IUPAC1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1CCCCN1Cc1cc(O)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)23(21,22)17-11-5-4-10(19)7-9(11)8-18-6-2-1-3-12(18)20/h4-5,7,17,19H,1-3,6,8H2
InChIKeyZAKYROQKHSDXSY-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.17
Rot. Bonds4

About 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide (PubChem CID 177393192) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
PubChem CID177393192
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
SMILESO=C1CCCCN1Cc1cc(O)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)23(21,22)17-11-5-4-10(19)7-9(11)8-18-6-2-1-3-12(18)20/h4-5,7,17,19H,1-3,6,8H2
InChIKeyZAKYROQKHSDXSY-UHFFFAOYSA-N
XLogP2.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
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
1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
CID 134821259
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
1-[[2-(aminomethyl)-4-fluorophenyl]methyl]azocan-2-one
CID 55173087
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one
CID 166828604
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
1,1,1-trifluoro-N-[2-[(9-methoxy-8-oxo-7-azaspiro[3.5]nonan-7-yl)methyl]phenyl]methanesulfonamide
CID 145215623

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide (CID 177393192) is 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide is O=C1CCCCN1Cc1cc(O)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is ZAKYROQKHSDXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c14-13(15,16)23(21,22)17-11-5-4-10(19)7-9(11)8-18-6-2-1-3-12(18)20/h4-5,7,17,19H,1-3,6,8H2.
What are the key properties of 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 352.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-hydroxy-2-[(2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 177393192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).