2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C18H22N4O5S — CID 20707257

IUPAC2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C18H22N4O5S/c1-2-27-11-5-10-19-18(23)15-8-9-17(20-12-15)22-21-13-14-6-3-4-7-16(14)28(24,25)26/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,19,23)(H,20,22)(H,24,25,26)/b21-13+
InChIKeyYOBRUAUWWZZMRS-FYJGNVAPSA-N
MW406.46 g/mol
LogP1.93
Rot. Bonds10

About 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 20707257) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID20707257
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C18H22N4O5S/c1-2-27-11-5-10-19-18(23)15-8-9-17(20-12-15)22-21-13-14-6-3-4-7-16(14)28(24,25)26/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,19,23)(H,20,22)(H,24,25,26)/b21-13+
InChIKeyYOBRUAUWWZZMRS-FYJGNVAPSA-N
XLogP1.93
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 20707257) is 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is YOBRUAUWWZZMRS-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-27-11-5-10-19-18(23)15-8-9-17(20-12-15)22-21-13-14-6-3-4-7-16(14)28(24,25)26/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,19,23)(H,20,22)(H,24,25,26)/b21-13+.
What are the key properties of 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 406.46 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-(3-ethoxypropylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 20707257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).