3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol

C12H20N2O3S — CID 68999413

IUPAC3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol
SMILESCCCC(N)c1cncc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C12H20N2O3S/c1-2-4-12(13)10-7-11(9-14-8-10)18(16,17)6-3-5-15/h7-9,12,15H,2-6,13H2,1H3
InChIKeyROLJMRNIURDOLZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.04
Rot. Bonds7

About 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol

3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol (PubChem CID 68999413) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol
PubChem CID68999413
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol
SMILESCCCC(N)c1cncc(S(=O)(=O)CCCO)c1
InChIInChI=1S/C12H20N2O3S/c1-2-4-12(13)10-7-11(9-14-8-10)18(16,17)6-3-5-15/h7-9,12,15H,2-6,13H2,1H3
InChIKeyROLJMRNIURDOLZ-UHFFFAOYSA-N
XLogP1.04
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol?
The IUPAC name of 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol (CID 68999413) is 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol.
What is the SMILES notation for 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol?
The canonical SMILES for 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol is CCCC(N)c1cncc(S(=O)(=O)CCCO)c1.
What is the InChIKey of 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol?
The InChIKey is ROLJMRNIURDOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-4-12(13)10-7-11(9-14-8-10)18(16,17)6-3-5-15/h7-9,12,15H,2-6,13H2,1H3.
What are the key properties of 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol?
3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol has a molecular weight of 272.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-aminobutyl)-3-pyridinyl]sulfonyl]propan-1-ol is sourced from PubChem (CID 68999413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).