N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide

C20H19N5O5S — CID 18575096

IUPACN-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1
InChIInChI=1S/C20H19N5O5S/c26-25(27)17-5-2-6-18(14-17)31(28,29)23-16-4-1-3-15(13-16)19-7-8-20(22-21-19)24-9-11-30-12-10-24/h1-8,13-14,23H,9-12H2
InChIKeyXQQABXNVCFXJIO-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.69
Rot. Bonds6

About N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide

N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 18575096) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID18575096
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC NameN-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1
InChIInChI=1S/C20H19N5O5S/c26-25(27)17-5-2-6-18(14-17)31(28,29)23-16-4-1-3-15(13-16)19-7-8-20(22-21-19)24-9-11-30-12-10-24/h1-8,13-14,23H,9-12H2
InChIKeyXQQABXNVCFXJIO-UHFFFAOYSA-N
XLogP2.69
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.69
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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Related Compounds

4-fluoro-N-(3-(6-morpholinopyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 16028975
N-(3-(6-morpholinopyridazin-3-yl)phenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 16028979
3-fluoro-N-(3-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 16029023
2-chloro-N-(3-(6-morpholinopyridazin-3-yl)phenyl)-5-nitrobenzenesulfonamide
CID 16830024
N-(3-(6-morpholinopyridazin-3-yl)phenyl)-4-nitrobenzenesulfonamide
CID 18575097
2-nitro-N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 18575099
3-nitro-N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 18575100
4-nitro-N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 18575101
2-methyl-5-nitro-N-[3-(6-pyrrolidinopyridazin-3-yl)phenyl]benzenesulfonamide
CID 18575102
4-nitro-N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 18575107
2-methyl-5-nitro-N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 18575108
4-(6-(4-((4-Nitrophenyl)sulfonyl)piperazin-1-yl)pyridazin-3-yl)morpholine
CID 18575349

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide (CID 18575096) is N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1.
What is the InChIKey of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is XQQABXNVCFXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c26-25(27)17-5-2-6-18(14-17)31(28,29)23-16-4-1-3-15(13-16)19-7-8-20(22-21-19)24-9-11-30-12-10-24/h1-8,13-14,23H,9-12H2.
What are the key properties of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide?
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18575096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).