3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide

C21H23F2N3O5S — CID 41368824

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3OC(F)F)c2)CC1
InChIInChI=1S/C21H23F2N3O5S/c1-15(27)25-9-11-26(12-10-25)32(29,30)18-7-4-6-16(13-18)20(28)24-14-17-5-2-3-8-19(17)31-21(22)23/h2-8,13,21H,9-12,14H2,1H3,(H,24,28)
InChIKeyPBMXPUUGOKETHU-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.07
Rot. Bonds7

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide (PubChem CID 41368824) has the molecular formula C21H23F2N3O5S and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide
PubChem CID41368824
Molecular FormulaC21H23F2N3O5S
Molecular Weight467.49 g/mol
Exact Mass467.13
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3OC(F)F)c2)CC1
InChIInChI=1S/C21H23F2N3O5S/c1-15(27)25-9-11-26(12-10-25)32(29,30)18-7-4-6-16(13-18)20(28)24-14-17-5-2-3-8-19(17)31-21(22)23/h2-8,13,21H,9-12,14H2,1H3,(H,24,28)
InChIKeyPBMXPUUGOKETHU-UHFFFAOYSA-N
XLogP2.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24560634
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
3-(cyclopentylsulfamoyl)-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide
CID 46588506
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
3-(azepan-1-ylsulfonyl)-N-[2-(difluoromethoxy)phenyl]benzamide
CID 7043681
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(diethylamino)ethyl]benzamide
CID 19257232
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26499246
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24646559
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733751
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide (CID 41368824) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3OC(F)F)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is PBMXPUUGOKETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O5S/c1-15(27)25-9-11-26(12-10-25)32(29,30)18-7-4-6-16(13-18)20(28)24-14-17-5-2-3-8-19(17)31-21(22)23/h2-8,13,21H,9-12,14H2,1H3,(H,24,28).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 467.49 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 41368824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).