1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione

C18H27F6N2O7S2- — CID 123642783

IUPAC1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione
SMILES[CH2-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)CCC(O)C(=O)C(C)(C)CC)CC1
InChIInChI=1S/C18H27F6N2O7S2/c1-5-15(2,3)14(29)12(27)6-7-13(28)25-8-10-26(11-9-25)35(32,33)18(23,24)16(19,20)17(21,22)34(4,30)31/h12,27H,4-11H2,1-3H3/q-1
InChIKeyCMNIGQMVTYQOEZ-UHFFFAOYSA-N
MW561.54 g/mol
LogP1.63
Rot. Bonds11

About 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione

1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione (PubChem CID 123642783) has the molecular formula C18H27F6N2O7S2- and a molecular weight of 561.54 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione
PubChem CID123642783
Molecular FormulaC18H27F6N2O7S2-
Molecular Weight561.54 g/mol
Exact Mass561.12
IUPAC Name1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione
SMILES[CH2-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)CCC(O)C(=O)C(C)(C)CC)CC1
InChIInChI=1S/C18H27F6N2O7S2/c1-5-15(2,3)14(29)12(27)6-7-13(28)25-8-10-26(11-9-25)35(32,33)18(23,24)16(19,20)17(21,22)34(4,30)31/h12,27H,4-11H2,1-3H3/q-1
InChIKeyCMNIGQMVTYQOEZ-UHFFFAOYSA-N
XLogP1.63
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
The IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione (CID 123642783) is 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
The canonical SMILES for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione is [CH2-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)CCC(O)C(=O)C(C)(C)CC)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
The InChIKey is CMNIGQMVTYQOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F6N2O7S2/c1-5-15(2,3)14(29)12(27)6-7-13(28)25-8-10-26(11-9-25)35(32,33)18(23,24)16(19,20)17(21,22)34(4,30)31/h12,27H,4-11H2,1-3H3/q-1.
What are the key properties of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione has a molecular weight of 561.54 g/mol, XLogP of 1.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione is sourced from PubChem (CID 123642783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).