N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

C20H28N6O6S — CID 24546014

IUPACN,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N6O6S/c1-4-25(5-2)33(31,32)15-6-8-17(18(14-15)26(29)30)23-10-12-24(13-11-23)20(28)16-7-9-19(27)22(3)21-16/h6,8,14H,4-5,7,9-13H2,1-3H3
InChIKeyWXJAVOZORXOSAK-UHFFFAOYSA-N
MW480.55 g/mol
LogP0.88
Rot. Bonds7

About N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (PubChem CID 24546014) has the molecular formula C20H28N6O6S and a molecular weight of 480.55 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
PubChem CID24546014
Molecular FormulaC20H28N6O6S
Molecular Weight480.55 g/mol
Exact Mass480.18
IUPAC NameN,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N6O6S/c1-4-25(5-2)33(31,32)15-6-8-17(18(14-15)26(29)30)23-10-12-24(13-11-23)20(28)16-7-9-19(27)22(3)21-16/h6,8,14H,4-5,7,9-13H2,1-3H3
InChIKeyWXJAVOZORXOSAK-UHFFFAOYSA-N
XLogP0.88
TPSA136.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 50.88
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
N,N-diethyl-4-[4-(5-methyl-1H-indole-2-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 36709619
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24585868
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide (CID 24546014) is N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
The InChIKey is WXJAVOZORXOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6S/c1-4-25(5-2)33(31,32)15-6-8-17(18(14-15)26(29)30)23-10-12-24(13-11-23)20(28)16-7-9-19(27)22(3)21-16/h6,8,14H,4-5,7,9-13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide has a molecular weight of 480.55 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperazin-1-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24546014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).