3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one

C18H20N4O5S — CID 58072505

IUPAC3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1=O
InChIInChI=1S/C18H20N4O5S/c1-19-8-6-16(23)18-17(24)7-9-22(20-18)14-2-4-15(5-3-14)28(25,26)21-10-12-27-13-11-21/h2-9,19H,10-13H2,1H3/b8-6+
InChIKeyWPBDKSBCWPYWCJ-SOFGYWHQSA-N
MW404.45 g/mol
LogP0.17
Rot. Bonds6

About 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one

3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one (PubChem CID 58072505) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one
PubChem CID58072505
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1=O
InChIInChI=1S/C18H20N4O5S/c1-19-8-6-16(23)18-17(24)7-9-22(20-18)14-2-4-15(5-3-14)28(25,26)21-10-12-27-13-11-21/h2-9,19H,10-13H2,1H3/b8-6+
InChIKeyWPBDKSBCWPYWCJ-SOFGYWHQSA-N
XLogP0.17
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one (CID 58072505) is 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one is CN/C=C/C(=O)c1nn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1=O.
What is the InChIKey of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one?
The InChIKey is WPBDKSBCWPYWCJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-19-8-6-16(23)18-17(24)7-9-22(20-18)14-2-4-15(5-3-14)28(25,26)21-10-12-27-13-11-21/h2-9,19H,10-13H2,1H3/b8-6+.
What are the key properties of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one?
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one has a molecular weight of 404.45 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(4-morpholin-4-ylsulfonylphenyl)pyridazin-4-one is sourced from PubChem (CID 58072505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).