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

C17H20N4O4S — CID 59370163

IUPAC3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1=O
InChIInChI=1S/C17H20N4O4S/c1-19(2)10-8-15(22)17-16(23)9-11-21(18-17)13-6-5-7-14(12-13)26(24,25)20(3)4/h5-12H,1-4H3/b10-8+
InChIKeyHFUQVJCGJAWNPO-CSKARUKUSA-N
MW376.44 g/mol
LogP0.74
Rot. Bonds6

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

3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 59370163) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID59370163
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1=O
InChIInChI=1S/C17H20N4O4S/c1-19(2)10-8-15(22)17-16(23)9-11-21(18-17)13-6-5-7-14(12-13)26(24,25)20(3)4/h5-12H,1-4H3/b10-8+
InChIKeyHFUQVJCGJAWNPO-CSKARUKUSA-N
XLogP0.74
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.74
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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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 24239535
3-((E)-3-Dimethylamino-acryloyl)-1-(3-trifluoromethansulfonyl-phenyl)-1H-pyridazin-4-one
CID 59370132
3-((E)-3-Dimethylamino-acryloyl)-1-(4-trifluoromethansulfonyl-phenyl)-1H-pyridazin-4-one
CID 59370166
3-[3-(Dimethylamino)prop-2-enoyl]-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 67430703
3-[3-(Dimethylamino)prop-2-enoyl]-1-[3-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 67430754
3-[3-[2-(2,5-difluorophenyl)-3,4-dihydropyrazol-3-yl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 70226515
3-[3-((E)-3-Dimethylamino-acryloyl)-4-oxo-4H-pyridazin-1-yl]-N-methyl-benzenesulfonamide
CID 59370003
3-((E)-3-Dimethylamino-acryloyl)-1-[3-(pyrrolidine-1-sulfonyl)-phenyl]-1H-pyridazin-4-one
CID 59370023
4-[3-((E)-3-Dimethylamino-acryloyl)-4-oxo-4H-pyridazin-1-yl]-N-methyl-benzenesulfonamide
CID 59370052
3-[3-((E)-3-Dimethylamino-acryloyl)-4-oxo-4H-pyridazin-1-yl]-N,N-diethyl-benzenesulfonamide
CID 59370061
3-((E)-3-Dimethylamino-acryloyl)-1-[3-(piperidine-1-sulfonyl)-phenyl]-1H-pyridazin-4-one
CID 59370113
3-((E)-3-Dimethylamino-acryloyl)-1-(4-methansulfonyl-phenyl)-1H-pyridazin-4-one
CID 59370141

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 59370163) is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)/C=C/C(=O)c1nn(-c2cccc(S(=O)(=O)N(C)C)c2)ccc1=O.
What is the InChIKey of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HFUQVJCGJAWNPO-CSKARUKUSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-19(2)10-8-15(22)17-16(23)9-11-21(18-17)13-6-5-7-14(12-13)26(24,25)20(3)4/h5-12H,1-4H3/b10-8+.
What are the key properties of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide?
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 0.74, 6 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-dimethylbenzenesulfonamide is sourced from PubChem (CID 59370163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).