N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide

C23H27FN2O4S — CID 26712109

IUPACN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O4S/c1-16-4-3-5-17(2)26(16)31(29,30)21-12-10-20(11-13-21)25-23(28)15-14-22(27)18-6-8-19(24)9-7-18/h6-13,16-17H,3-5,14-15H2,1-2H3,(H,25,28)/t16-,17-/m0/s1
InChIKeyXPMCYSDKNLAJGP-IRXDYDNUSA-N
MW446.54 g/mol
LogP4.38
Rot. Bonds7

About N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide

N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 26712109) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID26712109
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H27FN2O4S/c1-16-4-3-5-17(2)26(16)31(29,30)21-12-10-20(11-13-21)25-23(28)15-14-22(27)18-6-8-19(24)9-7-18/h6-13,16-17H,3-5,14-15H2,1-2H3,(H,25,28)/t16-,17-/m0/s1
InChIKeyXPMCYSDKNLAJGP-IRXDYDNUSA-N
XLogP4.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26369208
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
N-[4-(cyclohexylsulfamoyl)phenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 108807070
4-(4-fluorophenyl)-4-oxo-N-(4-sulfamoylphenyl)butanamide
CID 4850003
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104
N-[4-(diethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 9415960
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
CID 40952612
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)-4-oxobutanamide
CID 51186783
N-(4-anilinophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 46467442
3-(4-acetyl-5-methylfuran-2-yl)-N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 32621475
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide (CID 26712109) is N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide is C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is XPMCYSDKNLAJGP-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-16-4-3-5-17(2)26(16)31(29,30)21-12-10-20(11-13-21)25-23(28)15-14-22(27)18-6-8-19(24)9-7-18/h6-13,16-17H,3-5,14-15H2,1-2H3,(H,25,28)/t16-,17-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide?
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 446.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 26712109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).