6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine

C22H24N6O4S — CID 26843165

IUPAC6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
SMILESCc1ccc(Nc2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)cc1
InChIInChI=1S/C22H24N6O4S/c1-16-3-6-18(7-4-16)23-21-9-10-22(25-24-21)26-11-13-27(14-12-26)33(31,32)20-15-19(28(29)30)8-5-17(20)2/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyOMGBAZXFEAPMRR-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.26
Rot. Bonds6

About 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine

6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine (PubChem CID 26843165) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine.

Molecular Properties

Compound Name6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
PubChem CID26843165
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
SMILESCc1ccc(Nc2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)cc1
InChIInChI=1S/C22H24N6O4S/c1-16-3-6-18(7-4-16)23-21-9-10-22(25-24-21)26-11-13-27(14-12-26)33(31,32)20-15-19(28(29)30)8-5-17(20)2/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyOMGBAZXFEAPMRR-UHFFFAOYSA-N
XLogP3.26
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.26
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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Related Compounds

N-(4-methylphenyl)-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 26843164
N-(4-methylphenyl)-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 26843158
6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-N-pyridin-4-ylpyridazin-3-amine
CID 121065264
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
6-(4-ethylsulfonylpiperazin-1-yl)-N-(4-methylphenyl)pyridazin-3-amine
CID 7178092
6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyridin-4-ylpyridazin-3-amine
CID 50947847
[4-[6-(4-methylanilino)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7178179
6-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine
CID 26843160
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
1-(2-methyl-5-nitrophenyl)sulfonyl-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352179
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
N-phenyl-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 44827469

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine?
The IUPAC name of 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine (CID 26843165) is 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine.
What is the SMILES notation for 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine?
The canonical SMILES for 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine is Cc1ccc(Nc2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)cc1.
What is the InChIKey of 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine?
The InChIKey is OMGBAZXFEAPMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-16-3-6-18(7-4-16)23-21-9-10-22(25-24-21)26-11-13-27(14-12-26)33(31,32)20-15-19(28(29)30)8-5-17(20)2/h3-10,15H,11-14H2,1-2H3,(H,23,24).
What are the key properties of 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine?
6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine has a molecular weight of 468.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)pyridazin-3-amine is sourced from PubChem (CID 26843165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).