[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol

C13H17N3O3S — CID 115966572

IUPAC[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
SMILESNCC#Cc1cncc(S(=O)(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C13H17N3O3S/c14-4-1-2-11-6-13(8-15-7-11)20(18,19)16-5-3-12(9-16)10-17/h6-8,12,17H,3-5,9-10,14H2
InChIKeyYTQYADSQFFBDHS-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.61
Rot. Bonds3

About [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol

[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol (PubChem CID 115966572) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
PubChem CID115966572
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
SMILESNCC#Cc1cncc(S(=O)(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C13H17N3O3S/c14-4-1-2-11-6-13(8-15-7-11)20(18,19)16-5-3-12(9-16)10-17/h6-8,12,17H,3-5,9-10,14H2
InChIKeyYTQYADSQFFBDHS-UHFFFAOYSA-N
XLogP-0.61
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.61
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-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol (CID 115966572) is [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol is NCC#Cc1cncc(S(=O)(=O)N2CCC(CO)C2)c1.
What is the InChIKey of [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol?
The InChIKey is YTQYADSQFFBDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c14-4-1-2-11-6-13(8-15-7-11)20(18,19)16-5-3-12(9-16)10-17/h6-8,12,17H,3-5,9-10,14H2.
What are the key properties of [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol?
[1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol has a molecular weight of 295.36 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 115966572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).