4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide

C20H19N5O4S — CID 18575107

IUPAC4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1
InChIInChI=1S/C20H19N5O4S/c26-25(27)17-7-9-18(10-8-17)30(28,29)23-16-5-3-15(4-6-16)19-11-12-20(22-21-19)24-13-1-2-14-24/h3-12,23H,1-2,13-14H2
InChIKeyNIDJTLXHMGDLBE-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.45
Rot. Bonds6

About 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide

4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 18575107) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID18575107
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1
InChIInChI=1S/C20H19N5O4S/c26-25(27)17-7-9-18(10-8-17)30(28,29)23-16-5-3-15(4-6-16)19-11-12-20(22-21-19)24-13-1-2-14-24/h3-12,23H,1-2,13-14H2
InChIKeyNIDJTLXHMGDLBE-UHFFFAOYSA-N
XLogP3.45
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-{[3-(4-nitrophenyl)-1H-pyrazol-5-yl]amino}benzene-1-sulfonamide
CID 6539630
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 12018679
3-fluoro-N-(3-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 16029023
N-(3-(6-(azepan-1-yl)pyridazin-3-yl)phenyl)-3-fluorobenzenesulfonamide
CID 16029078
N-(4-(6-(azepan-1-yl)pyridazin-3-yl)phenyl)-3,4-dimethylbenzenesulfonamide
CID 16029147
N-{4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}-3-(trifluoromethyl)benzene-1-sulfonamide
CID 16029177
N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 16029200
N-(3-(6-morpholinopyridazin-3-yl)phenyl)-3-nitrobenzenesulfonamide
CID 18575096
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

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide (CID 18575107) is 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)cc1.
What is the InChIKey of 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is NIDJTLXHMGDLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c26-25(27)17-7-9-18(10-8-17)30(28,29)23-16-5-3-15(4-6-16)19-11-12-20(22-21-19)24-13-1-2-14-24/h3-12,23H,1-2,13-14H2.
What are the key properties of 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 18575107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).