2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide

C23H27F2N3O4S — CID 4963368

IUPAC2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H27F2N3O4S/c1-15(2)21(27-22(29)20-18(24)10-7-11-19(20)25)23(30)26-16-8-6-9-17(14-16)33(31,32)28-12-4-3-5-13-28/h6-11,14-15,21H,3-5,12-13H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyUPUZFIBEROTEOM-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.53
Rot. Bonds7

About 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide (PubChem CID 4963368) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
PubChem CID4963368
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Name2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H27F2N3O4S/c1-15(2)21(27-22(29)20-18(24)10-7-11-19(20)25)23(30)26-16-8-6-9-17(14-16)33(31,32)28-12-4-3-5-13-28/h6-11,14-15,21H,3-5,12-13H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyUPUZFIBEROTEOM-UHFFFAOYSA-N
XLogP3.53
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 43005167
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
2,6-difluoro-N-[3-methyl-1-(3-methylanilino)-1-oxobutan-2-yl]benzamide
CID 43006925
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
2-fluoro-N-[(2S)-3-methyl-1-(2-methyl-5-piperidin-1-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 41141769
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]benzamide
CID 43005455
N-[1-(3-ethynylanilino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51337726
2-fluoro-N-[1-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42906254
N-[1-[3-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55742227
2-fluoro-N-[3-methyl-1-oxo-1-[3-(piperidin-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55654631

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide (CID 4963368) is 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The InChIKey is UPUZFIBEROTEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-15(2)21(27-22(29)20-18(24)10-7-11-19(20)25)23(30)26-16-8-6-9-17(14-16)33(31,32)28-12-4-3-5-13-28/h6-11,14-15,21H,3-5,12-13H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide has a molecular weight of 479.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 4963368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).