2-piperidin-1-ylethyl(sulfo)sulfamic acid

C7H16N2O6S2 — CID 15889426

IUPAC2-piperidin-1-ylethyl(sulfo)sulfamic acid
SMILESO=S(=O)(O)N(CCN1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C7H16N2O6S2/c10-16(11,12)9(17(13,14)15)7-6-8-4-2-1-3-5-8/h1-7H2,(H,10,11,12)(H,13,14,15)
InChIKeyOBRVVOLTBIJPGT-UHFFFAOYSA-N
MW288.35 g/mol
LogP-0.62
Rot. Bonds5

About 2-piperidin-1-ylethyl(sulfo)sulfamic acid

2-piperidin-1-ylethyl(sulfo)sulfamic acid (PubChem CID 15889426) has the molecular formula C7H16N2O6S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl(sulfo)sulfamic acid.

Molecular Properties

Compound Name2-piperidin-1-ylethyl(sulfo)sulfamic acid
PubChem CID15889426
Molecular FormulaC7H16N2O6S2
Molecular Weight288.35 g/mol
Exact Mass288.04
IUPAC Name2-piperidin-1-ylethyl(sulfo)sulfamic acid
SMILESO=S(=O)(O)N(CCN1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C7H16N2O6S2/c10-16(11,12)9(17(13,14)15)7-6-8-4-2-1-3-5-8/h1-7H2,(H,10,11,12)(H,13,14,15)
InChIKeyOBRVVOLTBIJPGT-UHFFFAOYSA-N
XLogP-0.62
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-ylpropyl hydrogen sulfate
CID 56993472
1-(4-sulfosulfanylbutyl)pyrrolidine
CID 90114757
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CID 60840141
N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-N-propan-2-ylpropanamide
CID 50976219
1-decylpiperidine;methanesulfonic acid
CID 175874627
N,N-diethyl-2-piperidin-1-ylethanamine;ethane
CID 176694882
1-(2-ethylsulfonylethyl)azocane
CID 167779827
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
N'-(2-aminoethyl)-N'-(2-piperidin-1-ylethyl)ethane-1,2-diamine
CID 67575896
1-(2-pyrrolidin-1-ylethylsulfonyl)piperidine
CID 90877511
N-ethyl-N-methyl-2-piperidin-1-ylethanamine
CID 18427099
1,1,2,2,3,3-hexafluoro-5-piperidin-1-ylpentane-1-sulfonic acid
CID 154516790

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl(sulfo)sulfamic acid?
The IUPAC name of 2-piperidin-1-ylethyl(sulfo)sulfamic acid (CID 15889426) is 2-piperidin-1-ylethyl(sulfo)sulfamic acid.
What is the SMILES notation for 2-piperidin-1-ylethyl(sulfo)sulfamic acid?
The canonical SMILES for 2-piperidin-1-ylethyl(sulfo)sulfamic acid is O=S(=O)(O)N(CCN1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 2-piperidin-1-ylethyl(sulfo)sulfamic acid?
The InChIKey is OBRVVOLTBIJPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O6S2/c10-16(11,12)9(17(13,14)15)7-6-8-4-2-1-3-5-8/h1-7H2,(H,10,11,12)(H,13,14,15).
What are the key properties of 2-piperidin-1-ylethyl(sulfo)sulfamic acid?
2-piperidin-1-ylethyl(sulfo)sulfamic acid has a molecular weight of 288.35 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl(sulfo)sulfamic acid is sourced from PubChem (CID 15889426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).