3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate

C15H20N2O3S2 — CID 9135721

IUPAC3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[NH+]1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C15H20N2O3S2/c18-22(19,20)11-5-10-17-9-4-3-7-13(17)15-16-12-6-1-2-8-14(12)21-15/h1-2,6,8,13H,3-5,7,9-11H2,(H,18,19,20)/t13-/m1/s1
InChIKeyDJJSCRTXZUHSHH-CYBMUJFWSA-N
MW340.47 g/mol
LogP1.34
Rot. Bonds5

About 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate

3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 9135721) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
PubChem CID9135721
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[NH+]1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C15H20N2O3S2/c18-22(19,20)11-5-10-17-9-4-3-7-13(17)15-16-12-6-1-2-8-14(12)21-15/h1-2,6,8,13H,3-5,7,9-11H2,(H,18,19,20)/t13-/m1/s1
InChIKeyDJJSCRTXZUHSHH-CYBMUJFWSA-N
XLogP1.34
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330255
1-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9330710
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 9135403
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
CID 9134848
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9330364
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9135203
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9135029

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate (CID 9135721) is 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[NH+]1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is DJJSCRTXZUHSHH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c18-22(19,20)11-5-10-17-9-4-3-7-13(17)15-16-12-6-1-2-8-14(12)21-15/h1-2,6,8,13H,3-5,7,9-11H2,(H,18,19,20)/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate?
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 340.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 9135721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).