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

C19H24N4O6S — CID 20728838

IUPAC2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C19H24N4O6S/c1-28-11-12-29-10-4-9-20-19(24)16-7-8-18(21-13-16)23-22-14-15-5-2-3-6-17(15)30(25,26)27/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,20,24)(H,21,23)(H,25,26,27)/b22-14+
InChIKeyOXABYBNRVQXTMW-HYARGMPZSA-N
MW436.49 g/mol
LogP1.56
Rot. Bonds12

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

2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 20728838) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID20728838
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Name2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C19H24N4O6S/c1-28-11-12-29-10-4-9-20-19(24)16-7-8-18(21-13-16)23-22-14-15-5-2-3-6-17(15)30(25,26)27/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,20,24)(H,21,23)(H,25,26,27)/b22-14+
InChIKeyOXABYBNRVQXTMW-HYARGMPZSA-N
XLogP1.56
TPSA139.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 20728838) is 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is COCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is OXABYBNRVQXTMW-HYARGMPZSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-28-11-12-29-10-4-9-20-19(24)16-7-8-18(21-13-16)23-22-14-15-5-2-3-6-17(15)30(25,26)27/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,20,24)(H,21,23)(H,25,26,27)/b22-14+.
What are the key properties of 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 436.49 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-[3-(2-methoxyethoxy)propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 20728838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).