2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid

C15H24N4O5S — CID 21022672

IUPAC2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid
SMILESCOCCN(CCO)c1nc(NCCS(=O)(=O)O)c(C)c(C)c1C#N
InChIInChI=1S/C15H24N4O5S/c1-11-12(2)14(17-4-9-25(21,22)23)18-15(13(11)10-16)19(5-7-20)6-8-24-3/h20H,4-9H2,1-3H3,(H,17,18)(H,21,22,23)
InChIKeyRAHUBRNMWSHICY-UHFFFAOYSA-N
MW372.45 g/mol
LogP0.31
Rot. Bonds10

About 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid

2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid (PubChem CID 21022672) has the molecular formula C15H24N4O5S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid
PubChem CID21022672
Molecular FormulaC15H24N4O5S
Molecular Weight372.45 g/mol
Exact Mass372.15
IUPAC Name2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid
SMILESCOCCN(CCO)c1nc(NCCS(=O)(=O)O)c(C)c(C)c1C#N
InChIInChI=1S/C15H24N4O5S/c1-11-12(2)14(17-4-9-25(21,22)23)18-15(13(11)10-16)19(5-7-20)6-8-24-3/h20H,4-9H2,1-3H3,(H,17,18)(H,21,22,23)
InChIKeyRAHUBRNMWSHICY-UHFFFAOYSA-N
XLogP0.31
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid (CID 21022672) is 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid is COCCN(CCO)c1nc(NCCS(=O)(=O)O)c(C)c(C)c1C#N.
What is the InChIKey of 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid?
The InChIKey is RAHUBRNMWSHICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5S/c1-11-12(2)14(17-4-9-25(21,22)23)18-15(13(11)10-16)19(5-7-20)6-8-24-3/h20H,4-9H2,1-3H3,(H,17,18)(H,21,22,23).
What are the key properties of 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid?
2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid has a molecular weight of 372.45 g/mol, XLogP of 0.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-[2-hydroxyethyl(2-methoxyethyl)amino]-3,4-dimethyl-2-pyridinyl]amino]ethanesulfonic acid is sourced from PubChem (CID 21022672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).