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

C20H19N5O5S — CID 18575097

IUPACN-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIInChI=1S/C20H19N5O5S/c26-25(27)17-4-6-18(7-5-17)31(28,29)23-16-3-1-2-15(14-16)19-8-9-20(22-21-19)24-10-12-30-13-11-24/h1-9,14,23H,10-13H2
InChIKeyMJQDNMUTBKUFKF-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.69
Rot. Bonds6

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

N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 18575097) 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]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID18575097
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC NameN-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1
InChIInChI=1S/C20H19N5O5S/c26-25(27)17-4-6-18(7-5-17)31(28,29)23-16-3-1-2-15(14-16)19-8-9-20(22-21-19)24-10-12-30-13-11-24/h1-9,14,23H,10-13H2
InChIKeyMJQDNMUTBKUFKF-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide (CID 18575097) is N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1.
What is the InChIKey of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is MJQDNMUTBKUFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c26-25(27)17-4-6-18(7-5-17)31(28,29)23-16-3-1-2-15(14-16)19-8-9-20(22-21-19)24-10-12-30-13-11-24/h1-9,14,23H,10-13H2.
What are the key properties of N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-nitrobenzenesulfonamide?
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-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]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 18575097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).