2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide

C23H33F2N3O3S — CID 71718094

IUPAC2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1
InChIInChI=1S/C23H33F2N3O3S/c1-2-16-32(30,31)28-14-12-27(13-15-28)23(10-8-22(6-7-22)9-11-23)17-26-21(29)20-18(24)4-3-5-19(20)25/h3-5H,2,6-17H2,1H3,(H,26,29)
InChIKeyPVKOWPOYMKXJLS-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.14
Rot. Bonds7

About 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide

2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide (PubChem CID 71718094) has the molecular formula C23H33F2N3O3S and a molecular weight of 469.60 g/mol. Its IUPAC name is 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide
PubChem CID71718094
Molecular FormulaC23H33F2N3O3S
Molecular Weight469.60 g/mol
Exact Mass469.22
IUPAC Name2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1
InChIInChI=1S/C23H33F2N3O3S/c1-2-16-32(30,31)28-14-12-27(13-15-28)23(10-8-22(6-7-22)9-11-23)17-26-21(29)20-18(24)4-3-5-19(20)25/h3-5H,2,6-17H2,1H3,(H,26,29)
InChIKeyPVKOWPOYMKXJLS-UHFFFAOYSA-N
XLogP3.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide (CID 71718094) is 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1.
What is the InChIKey of 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide?
The InChIKey is PVKOWPOYMKXJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N3O3S/c1-2-16-32(30,31)28-14-12-27(13-15-28)23(10-8-22(6-7-22)9-11-23)17-26-21(29)20-18(24)4-3-5-19(20)25/h3-5H,2,6-17H2,1H3,(H,26,29).
What are the key properties of 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide?
2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide has a molecular weight of 469.60 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide is sourced from PubChem (CID 71718094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).