N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide

C16H20N6O5S — CID 122321788

IUPACN-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)cnn2)cc1
InChIInChI=1S/C16H20N6O5S/c23-22(24)13-1-3-15(4-2-13)28(25,26)19-6-5-17-16-11-14(12-18-20-16)21-7-9-27-10-8-21/h1-4,11-12,19H,5-10H2,(H,17,20)
InChIKeyFFEPPHFIFJGVMJ-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.61
Rot. Bonds8

About N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide

N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 122321788) has the molecular formula C16H20N6O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID122321788
Molecular FormulaC16H20N6O5S
Molecular Weight408.44 g/mol
Exact Mass408.12
IUPAC NameN-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)cnn2)cc1
InChIInChI=1S/C16H20N6O5S/c23-22(24)13-1-3-15(4-2-13)28(25,26)19-6-5-17-16-11-14(12-18-20-16)21-7-9-27-10-8-21/h1-4,11-12,19H,5-10H2,(H,17,20)
InChIKeyFFEPPHFIFJGVMJ-UHFFFAOYSA-N
XLogP0.61
TPSA139.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-phenylbenzenesulfonamide
CID 122321493
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122321494
3-chloro-4-fluoro-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321698
3-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321478
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
1-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122321727
1-ethyl-2-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122321748
2-bromo-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321369
2,4,5-trimethyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]benzenesulfonamide
CID 122321099
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]cyclobutanecarboxamide
CID 122321586
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
CID 122321549

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide (CID 122321788) is N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)cnn2)cc1.
What is the InChIKey of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is FFEPPHFIFJGVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5S/c23-22(24)13-1-3-15(4-2-13)28(25,26)19-6-5-17-16-11-14(12-18-20-16)21-7-9-27-10-8-21/h1-4,11-12,19H,5-10H2,(H,17,20).
What are the key properties of N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 122321788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).