4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide

C23H28FN3O4S — CID 43005167

IUPAC4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H28FN3O4S/c1-16(2)21(26-22(28)17-9-11-18(24)12-10-17)23(29)25-19-7-6-8-20(15-19)32(30,31)27-13-4-3-5-14-27/h6-12,15-16,21H,3-5,13-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRDIUPNQROAHQDR-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.39
Rot. Bonds7

About 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide (PubChem CID 43005167) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
PubChem CID43005167
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C23H28FN3O4S/c1-16(2)21(26-22(28)17-9-11-18(24)12-10-17)23(29)25-19-7-6-8-20(15-19)32(30,31)27-13-4-3-5-14-27/h6-12,15-16,21H,3-5,13-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyRDIUPNQROAHQDR-UHFFFAOYSA-N
XLogP3.39
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 4963368
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 29264972
4-(azepan-1-ylsulfonyl)-N-(3-fluorophenyl)benzamide
CID 2665307
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-chloro-N-[3-methyl-1-(3-methylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 55416259
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093007
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 36541986
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide (CID 43005167) is 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
The InChIKey is RDIUPNQROAHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-16(2)21(26-22(28)17-9-11-18(24)12-10-17)23(29)25-19-7-6-8-20(15-19)32(30,31)27-13-4-3-5-14-27/h6-12,15-16,21H,3-5,13-14H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide has a molecular weight of 461.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide is sourced from PubChem (CID 43005167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).