1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol

C13H16N2O4S — CID 103357674

IUPAC1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cncc(C#CCO)c2)C1
InChIInChI=1S/C13H16N2O4S/c1-13(17)4-5-15(10-13)20(18,19)12-7-11(3-2-6-16)8-14-9-12/h7-9,16-17H,4-6,10H2,1H3
InChIKeyMOBYPOQBQYPJIE-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.43
Rot. Bonds2

About 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol

1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol (PubChem CID 103357674) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
PubChem CID103357674
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(S(=O)(=O)c2cncc(C#CCO)c2)C1
InChIInChI=1S/C13H16N2O4S/c1-13(17)4-5-15(10-13)20(18,19)12-7-11(3-2-6-16)8-14-9-12/h7-9,16-17H,4-6,10H2,1H3
InChIKeyMOBYPOQBQYPJIE-UHFFFAOYSA-N
XLogP-0.43
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol (CID 103357674) is 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(S(=O)(=O)c2cncc(C#CCO)c2)C1.
What is the InChIKey of 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol?
The InChIKey is MOBYPOQBQYPJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(17)4-5-15(10-13)20(18,19)12-7-11(3-2-6-16)8-14-9-12/h7-9,16-17H,4-6,10H2,1H3.
What are the key properties of 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol?
1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol has a molecular weight of 296.35 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103357674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).