3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid

C16H31F2NO5S2 — CID 89360843

IUPAC3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(CC)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H31F2NO5S2/c1-5-14(6-2,25(20,21)19-12-10-9-11-13-19)16(17,18)15(7-3,8-4)26(22,23)24/h5-13H2,1-4H3,(H,22,23,24)
InChIKeyAGHUFNHLURJIFP-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.44
Rot. Bonds9

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

3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89360843) has the molecular formula C16H31F2NO5S2 and a molecular weight of 419.56 g/mol. Its IUPAC name is 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
PubChem CID89360843
Molecular FormulaC16H31F2NO5S2
Molecular Weight419.56 g/mol
Exact Mass419.16
IUPAC Name3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(CC)(C(F)(F)C(CC)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H31F2NO5S2/c1-5-14(6-2,25(20,21)19-12-10-9-11-13-19)16(17,18)15(7-3,8-4)26(22,23)24/h5-13H2,1-4H3,(H,22,23,24)
InChIKeyAGHUFNHLURJIFP-UHFFFAOYSA-N
XLogP3.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid (CID 89360843) is 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid is CCC(CC)(C(F)(F)C(CC)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is AGHUFNHLURJIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F2NO5S2/c1-5-14(6-2,25(20,21)19-12-10-9-11-13-19)16(17,18)15(7-3,8-4)26(22,23)24/h5-13H2,1-4H3,(H,22,23,24).
What are the key properties of 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 419.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89360843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).