3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate

C17H18N4O5S — CID 76845046

IUPAC3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate
SMILESO.O.O=S(=O)(O)c1cccc(/C(=N/Nc2ccccn2)c2ccccn2)c1
InChIInChI=1S/C17H14N4O3S.2H2O/c22-25(23,24)14-7-5-6-13(12-14)17(15-8-1-3-10-18-15)21-20-16-9-2-4-11-19-16;;/h1-12H,(H,19,20)(H,22,23,24);2*1H2/b21-17-;;
InChIKeyGINQVBKQORLPJU-ZZTUKWCFSA-N
MW390.42 g/mol
LogP0.94
Rot. Bonds5

About 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate

3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate (PubChem CID 76845046) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate.

Molecular Properties

Compound Name3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate
PubChem CID76845046
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate
SMILESO.O.O=S(=O)(O)c1cccc(/C(=N/Nc2ccccn2)c2ccccn2)c1
InChIInChI=1S/C17H14N4O3S.2H2O/c22-25(23,24)14-7-5-6-13(12-14)17(15-8-1-3-10-18-15)21-20-16-9-2-4-11-19-16;;/h1-12H,(H,19,20)(H,22,23,24);2*1H2/b21-17-;;
InChIKeyGINQVBKQORLPJU-ZZTUKWCFSA-N
XLogP0.94
TPSA167.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate?
The IUPAC name of 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate (CID 76845046) is 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate.
What is the SMILES notation for 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate?
The canonical SMILES for 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate is O.O.O=S(=O)(O)c1cccc(/C(=N/Nc2ccccn2)c2ccccn2)c1.
What is the InChIKey of 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate?
The InChIKey is GINQVBKQORLPJU-ZZTUKWCFSA-N. The full InChI is InChI=1S/C17H14N4O3S.2H2O/c22-25(23,24)14-7-5-6-13(12-14)17(15-8-1-3-10-18-15)21-20-16-9-2-4-11-19-16;;/h1-12H,(H,19,20)(H,22,23,24);2*1H2/b21-17-;;.
What are the key properties of 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate?
3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate has a molecular weight of 390.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-C-pyridin-2-yl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonic acid;dihydrate is sourced from PubChem (CID 76845046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).