1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid

C11H18N2O4S — CID 24837910

IUPAC1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid
SMILESCCCCOc1cccc(NC(C)S(=O)(=O)O)n1
InChIInChI=1S/C11H18N2O4S/c1-3-4-8-17-11-7-5-6-10(13-11)12-9(2)18(14,15)16/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyPSZAVZLYSUTNAP-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.91
Rot. Bonds7

About 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid

1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid (PubChem CID 24837910) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid
PubChem CID24837910
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid
SMILESCCCCOc1cccc(NC(C)S(=O)(=O)O)n1
InChIInChI=1S/C11H18N2O4S/c1-3-4-8-17-11-7-5-6-10(13-11)12-9(2)18(14,15)16/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)(H,14,15,16)
InChIKeyPSZAVZLYSUTNAP-UHFFFAOYSA-N
XLogP1.91
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid?
The IUPAC name of 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid (CID 24837910) is 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid.
What is the SMILES notation for 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid?
The canonical SMILES for 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid is CCCCOc1cccc(NC(C)S(=O)(=O)O)n1.
What is the InChIKey of 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid?
The InChIKey is PSZAVZLYSUTNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-4-8-17-11-7-5-6-10(13-11)12-9(2)18(14,15)16/h5-7,9H,3-4,8H2,1-2H3,(H,12,13)(H,14,15,16).
What are the key properties of 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid?
1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid has a molecular weight of 274.34 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-butoxy-2-pyridinyl)amino]ethanesulfonic acid is sourced from PubChem (CID 24837910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).