3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid

C15H29F2NO5S2 — CID 89153447

IUPAC3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C15H29F2NO5S2/c1-5-13(4,24(19,20)18-11-9-8-10-12-18)15(16,17)14(6-2,7-3)25(21,22)23/h5-12H2,1-4H3,(H,21,22,23)
InChIKeyVFHHOACPUHOBPR-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.05
Rot. Bonds8

About 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid

3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89153447) has the molecular formula C15H29F2NO5S2 and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
PubChem CID89153447
Molecular FormulaC15H29F2NO5S2
Molecular Weight405.53 g/mol
Exact Mass405.15
IUPAC Name3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C15H29F2NO5S2/c1-5-13(4,24(19,20)18-11-9-8-10-12-18)15(16,17)14(6-2,7-3)25(21,22)23/h5-12H2,1-4H3,(H,21,22,23)
InChIKeyVFHHOACPUHOBPR-UHFFFAOYSA-N
XLogP3.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-Diethyl-1-(trifluoromethylsulfonyl)piperidine
CID 67670672
1,1,2,2-Tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid
CID 88855174
1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
CID 88919244
3,3-Difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
CID 88966601
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 88966615
4,4-Difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966653
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966724
3,3-Difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
CID 88966725
5-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088501
4,4-Difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088536
3-Ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 89088539
5-[Butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid (CID 89153447) is 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid is CCC(CC)(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is VFHHOACPUHOBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F2NO5S2/c1-5-13(4,24(19,20)18-11-9-8-10-12-18)15(16,17)14(6-2,7-3)25(21,22)23/h5-12H2,1-4H3,(H,21,22,23).
What are the key properties of 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 405.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89153447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).