methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine

C24H23Cl3N8O8S2 — CID 158782125

About methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine

methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine (PubChem CID 158782125) has the molecular formula C24H23Cl3N8O8S2 and a molecular weight of 721.99 g/mol. Its IUPAC name is methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine.

Molecular Properties

• Compound Name: methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine
• PubChem CID: 158782125
• Molecular Formula: C24H23Cl3N8O8S2
• Molecular Weight: 721.99 g/mol
• Exact Mass: 720.01
• IUPAC Name: methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine
• SMILES: COC(=O)c1nnc(Cl)cc1Cl.COC(=O)c1nnc(Cl)cc1Nc1ccc(S(C)(=O)=O)cn1.CS(=O)(=O)c1ccc(N)nc1
• InChI: InChI=1S/C12H11ClN4O4S.C6H4Cl2N2O2.C6H8N2O2S/c1-21-12(18)11-8(5-9(13)16-17-11)15-10-4-3-7(6-14-10)22(2,19)20;1-12-6(11)5-3(7)2-4(8)9-10-5;1-11(9,10)5-2-3-6(7)8-4-5/h3-6H,1-2H3,(H,14,15,16);2H,1H3;2-4H,1H3,(H2,7,8)
• InChIKey: IRFCDPJKRFPRAG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 236.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine?

The IUPAC name of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine (CID 158782125) is methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine.

What is the SMILES notation for methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine?

The canonical SMILES for methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine is COC(=O)c1nnc(Cl)cc1Cl.COC(=O)c1nnc(Cl)cc1Nc1ccc(S(C)(=O)=O)cn1.CS(=O)(=O)c1ccc(N)nc1.

What is the InChIKey of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine?

The InChIKey is IRFCDPJKRFPRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4S.C6H4Cl2N2O2.C6H8N2O2S/c1-21-12(18)11-8(5-9(13)16-17-11)15-10-4-3-7(6-14-10)22(2,19)20;1-12-6(11)5-3(7)2-4(8)9-10-5;1-11(9,10)5-2-3-6(7)8-4-5/h3-6H,1-2H3,(H,14,15,16);2H,1H3;2-4H,1H3,(H2,7,8).

What are the key properties of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine?

methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine has a molecular weight of 721.99 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate;methyl 4,6-dichloropyridazine-3-carboxylate;5-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 158782125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).