1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one

C24H34F2N2O3S — CID 58561837

IUPAC1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1
InChIInChI=1S/C24H34F2N2O3S/c1-2-18-32(30,31)28-16-14-27(15-17-28)24(12-10-23(8-9-23)11-13-24)7-6-21(29)22-19(25)4-3-5-20(22)26/h3-5H,2,6-18H2,1H3
InChIKeyDBBIDALDTAFTGY-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.38
Rot. Bonds8

About 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one

1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one (PubChem CID 58561837) has the molecular formula C24H34F2N2O3S and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
PubChem CID58561837
Molecular FormulaC24H34F2N2O3S
Molecular Weight468.61 g/mol
Exact Mass468.23
IUPAC Name1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1
InChIInChI=1S/C24H34F2N2O3S/c1-2-18-32(30,31)28-16-14-27(15-17-28)24(12-10-23(8-9-23)11-13-24)7-6-21(29)22-19(25)4-3-5-20(22)26/h3-5H,2,6-18H2,1H3
InChIKeyDBBIDALDTAFTGY-UHFFFAOYSA-N
XLogP4.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one (CID 58561837) is 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(F)cccc3F)CCC3(CC3)CC2)CC1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one?
The InChIKey is DBBIDALDTAFTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O3S/c1-2-18-32(30,31)28-16-14-27(15-17-28)24(12-10-23(8-9-23)11-13-24)7-6-21(29)22-19(25)4-3-5-20(22)26/h3-5H,2,6-18H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one?
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one has a molecular weight of 468.61 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one is sourced from PubChem (CID 58561837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).