4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

C22H34FN3O3S — CID 54764173

IUPAC4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1
InChIInChI=1S/C22H34FN3O3S/c1-3-15-30(28,29)26-13-11-25(12-14-26)22(9-5-4-6-10-22)17-24-21(27)20-8-7-19(23)16-18(20)2/h7-8,16H,3-6,9-15,17H2,1-2H3,(H,24,27)
InChIKeyWGPUIGYRHWZLQD-UHFFFAOYSA-N
MW439.60 g/mol
LogP2.92
Rot. Bonds7

About 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 54764173) has the molecular formula C22H34FN3O3S and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID54764173
Molecular FormulaC22H34FN3O3S
Molecular Weight439.60 g/mol
Exact Mass439.23
IUPAC Name4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1
InChIInChI=1S/C22H34FN3O3S/c1-3-15-30(28,29)26-13-11-25(12-14-26)22(9-5-4-6-10-22)17-24-21(27)20-8-7-19(23)16-18(20)2/h7-8,16H,3-6,9-15,17H2,1-2H3,(H,24,27)
InChIKeyWGPUIGYRHWZLQD-UHFFFAOYSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 54764173) is 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1.
What is the InChIKey of 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is WGPUIGYRHWZLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O3S/c1-3-15-30(28,29)26-13-11-25(12-14-26)22(9-5-4-6-10-22)17-24-21(27)20-8-7-19(23)16-18(20)2/h7-8,16H,3-6,9-15,17H2,1-2H3,(H,24,27).
What are the key properties of 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 439.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 54764173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).