N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide

C18H18N6O4S — CID 122322166

IUPACN-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1cnnc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C18H18N6O4S/c1-23(2)16-11-18(21-19-12-16)20-13-3-5-14(6-4-13)22-29(27,28)17-9-7-15(8-10-17)24(25)26/h3-12,22H,1-2H3,(H,20,21)
InChIKeyWAAPEABTQJMINS-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.00
Rot. Bonds7

About N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide

N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 122322166) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide
PubChem CID122322166
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC NameN-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide
SMILESCN(C)c1cnnc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C18H18N6O4S/c1-23(2)16-11-18(21-19-12-16)20-13-3-5-14(6-4-13)22-29(27,28)17-9-7-15(8-10-17)24(25)26/h3-12,22H,1-2H3,(H,20,21)
InChIKeyWAAPEABTQJMINS-UHFFFAOYSA-N
XLogP3.00
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122321888
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 122321878
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-[5-[[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]sulfamoyl]-1,3-thiazol-2-yl]acetamide
CID 122322136
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122322126
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
4-nitro-N-pyridazin-3-ylbenzenesulfonamide
CID 127501672
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
N-[3-[3-(dimethylamino)anilino]quinoxalin-2-yl]-4-nitrobenzenesulfonamide
CID 2309928
1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-fluorophenyl)urea
CID 122321847

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide (CID 122322166) is N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide is CN(C)c1cnnc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is WAAPEABTQJMINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-23(2)16-11-18(21-19-12-16)20-13-3-5-14(6-4-13)22-29(27,28)17-9-7-15(8-10-17)24(25)26/h3-12,22H,1-2H3,(H,20,21).
What are the key properties of N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 414.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122322166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).