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

C20H19N5O4S — CID 18575100

IUPAC3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1
InChIInChI=1S/C20H19N5O4S/c26-25(27)17-7-4-8-18(14-17)30(28,29)23-16-6-3-5-15(13-16)19-9-10-20(22-21-19)24-11-1-2-12-24/h3-10,13-14,23H,1-2,11-12H2
InChIKeyAQJHBPCBXBIJCN-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.45
Rot. Bonds6

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

3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 18575100) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID18575100
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1
InChIInChI=1S/C20H19N5O4S/c26-25(27)17-7-4-8-18(14-17)30(28,29)23-16-6-3-5-15(13-16)19-9-10-20(22-21-19)24-11-1-2-12-24/h3-10,13-14,23H,1-2,11-12H2
InChIKeyAQJHBPCBXBIJCN-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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide (CID 18575100) is 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1.
What is the InChIKey of 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is AQJHBPCBXBIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c26-25(27)17-7-4-8-18(14-17)30(28,29)23-16-6-3-5-15(13-16)19-9-10-20(22-21-19)24-11-1-2-12-24/h3-10,13-14,23H,1-2,11-12H2.
What are the key properties of 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide?
3-nitro-N-[3-(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 3-nitro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 18575100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).