3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide

C19H24N4O4S — CID 59370061

IUPAC3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2ccc(=O)c(C(=O)/C=C/N(C)C)n2)c1
InChIInChI=1S/C19H24N4O4S/c1-5-22(6-2)28(26,27)16-9-7-8-15(14-16)23-13-11-18(25)19(20-23)17(24)10-12-21(3)4/h7-14H,5-6H2,1-4H3/b12-10+
InChIKeyPEWWYHJPSQWPQX-ZRDIBKRKSA-N
MW404.49 g/mol
LogP1.52
Rot. Bonds8

About 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide

3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 59370061) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide
PubChem CID59370061
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-n2ccc(=O)c(C(=O)/C=C/N(C)C)n2)c1
InChIInChI=1S/C19H24N4O4S/c1-5-22(6-2)28(26,27)16-9-7-8-15(14-16)23-13-11-18(25)19(20-23)17(24)10-12-21(3)4/h7-14H,5-6H2,1-4H3/b12-10+
InChIKeyPEWWYHJPSQWPQX-ZRDIBKRKSA-N
XLogP1.52
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide (CID 59370061) is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-n2ccc(=O)c(C(=O)/C=C/N(C)C)n2)c1.
What is the InChIKey of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is PEWWYHJPSQWPQX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-5-22(6-2)28(26,27)16-9-7-8-15(14-16)23-13-11-18(25)19(20-23)17(24)10-12-21(3)4/h7-14H,5-6H2,1-4H3/b12-10+.
What are the key properties of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide?
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 59370061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).