3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide

C18H16N4O5S — CID 18588329

IUPAC3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccc(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H16N4O5S/c23-22(24)15-7-4-8-16(13-15)28(25,26)19-11-12-27-18-10-9-17(20-21-18)14-5-2-1-3-6-14/h1-10,13,19H,11-12H2
InChIKeyVNBQUMMZTBVOAX-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.41
Rot. Bonds8

About 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide

3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide (PubChem CID 18588329) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
PubChem CID18588329
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccc(-c3ccccc3)nn2)c1
InChIInChI=1S/C18H16N4O5S/c23-22(24)15-7-4-8-16(13-15)28(25,26)19-11-12-27-18-10-9-17(20-21-18)14-5-2-1-3-6-14/h1-10,13,19H,11-12H2
InChIKeyVNBQUMMZTBVOAX-UHFFFAOYSA-N
XLogP2.41
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 27564854
3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7524051
4-methoxy-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 27443621
N-[2-[6-(4-ethoxyphenyl)pyridazin-3-yl]oxyethyl]-4-nitrobenzenesulfonamide
CID 41246500
2-methyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1,3-benzothiazole-6-sulfonamide
CID 41246315
4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 41247009
4-fluoro-N-[2-[6-(4-fluorophenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 41246414
2,4,5-trimethyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 27475732
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
3,5-dimethyl-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 41246365
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
3,5-dimethyl-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]-1H-pyrazole-4-sulfonamide
CID 16823927

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide (CID 18588329) is 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccc(-c3ccccc3)nn2)c1.
What is the InChIKey of 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide?
The InChIKey is VNBQUMMZTBVOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c23-22(24)15-7-4-8-16(13-15)28(25,26)19-11-12-27-18-10-9-17(20-21-18)14-5-2-1-3-6-14/h1-10,13,19H,11-12H2.
What are the key properties of 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide?
3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide is sourced from PubChem (CID 18588329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).