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

C17H20N4O3S — CID 21022671

IUPAC2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid
SMILESCc1c(NCCS(=O)(=O)O)nc(N(C)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C17H20N4O3S/c1-12-13(2)16(19-9-10-25(22,23)24)20-17(15(12)11-18)21(3)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,19,20)(H,22,23,24)
InChIKeyKIWUUWHBLMBMES-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.64
Rot. Bonds6

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

2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid (PubChem CID 21022671) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid
PubChem CID21022671
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid
SMILESCc1c(NCCS(=O)(=O)O)nc(N(C)c2ccccc2)c(C#N)c1C
InChIInChI=1S/C17H20N4O3S/c1-12-13(2)16(19-9-10-25(22,23)24)20-17(15(12)11-18)21(3)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,19,20)(H,22,23,24)
InChIKeyKIWUUWHBLMBMES-UHFFFAOYSA-N
XLogP2.64
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid (CID 21022671) is 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid is Cc1c(NCCS(=O)(=O)O)nc(N(C)c2ccccc2)c(C#N)c1C.
What is the InChIKey of 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid?
The InChIKey is KIWUUWHBLMBMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-12-13(2)16(19-9-10-25(22,23)24)20-17(15(12)11-18)21(3)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,19,20)(H,22,23,24).
What are the key properties of 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid?
2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid has a molecular weight of 360.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-3,4-dimethyl-6-(N-methylanilino)-2-pyridinyl]amino]ethanesulfonic acid is sourced from PubChem (CID 21022671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).