4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide

C16H14N4O5S2 — CID 16905789

IUPAC4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
SMILESO=c1ccc(-c2cccs2)nn1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O5S2/c21-16-8-7-14(15-2-1-11-26-15)18-19(16)10-9-17-27(24,25)13-5-3-12(4-6-13)20(22)23/h1-8,11,17H,9-10H2
InChIKeyCLMMAVYJSULZMN-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.86
Rot. Bonds7

About 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide

4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 16905789) has the molecular formula C16H14N4O5S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
PubChem CID16905789
Molecular FormulaC16H14N4O5S2
Molecular Weight406.45 g/mol
Exact Mass406.04
IUPAC Name4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
SMILESO=c1ccc(-c2cccs2)nn1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N4O5S2/c21-16-8-7-14(15-2-1-11-26-15)18-19(16)10-9-17-27(24,25)13-5-3-12(4-6-13)20(22)23/h1-8,11,17H,9-10H2
InChIKeyCLMMAVYJSULZMN-UHFFFAOYSA-N
XLogP1.86
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide (CID 16905789) is 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide is O=c1ccc(-c2cccs2)nn1CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is CLMMAVYJSULZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S2/c21-16-8-7-14(15-2-1-11-26-15)18-19(16)10-9-17-27(24,25)13-5-3-12(4-6-13)20(22)23/h1-8,11,17H,9-10H2.
What are the key properties of 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 406.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16905789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).