N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C17H16N8O2S2 — CID 122289537

IUPACN-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCNc1ccc(Nc2cccnc2)nn1)c1cccc2nsnc12
InChIInChI=1S/C17H16N8O2S2/c26-29(27,14-5-1-4-13-17(14)25-28-24-13)20-10-9-19-15-6-7-16(23-22-15)21-12-3-2-8-18-11-12/h1-8,11,20H,9-10H2,(H,19,22)(H,21,23)
InChIKeyQDRRYADYXBBNRC-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.01
Rot. Bonds8

About N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122289537) has the molecular formula C17H16N8O2S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122289537
Molecular FormulaC17H16N8O2S2
Molecular Weight428.50 g/mol
Exact Mass428.08
IUPAC NameN-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCNc1ccc(Nc2cccnc2)nn1)c1cccc2nsnc12
InChIInChI=1S/C17H16N8O2S2/c26-29(27,14-5-1-4-13-17(14)25-28-24-13)20-10-9-19-15-6-7-16(23-22-15)21-12-3-2-8-18-11-12/h1-8,11,20H,9-10H2,(H,19,22)(H,21,23)
InChIKeyQDRRYADYXBBNRC-UHFFFAOYSA-N
XLogP2.01
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122289537) is N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCCNc1ccc(Nc2cccnc2)nn1)c1cccc2nsnc12.
What is the InChIKey of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is QDRRYADYXBBNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2S2/c26-29(27,14-5-1-4-13-17(14)25-28-24-13)20-10-9-19-15-6-7-16(23-22-15)21-12-3-2-8-18-11-12/h1-8,11,20H,9-10H2,(H,19,22)(H,21,23).
What are the key properties of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 428.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122289537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).