2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

C32H34N6O6S2 — CID 129136054

About 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide

2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (PubChem CID 129136054) has the molecular formula C32H34N6O6S2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• PubChem CID: 129136054
• Molecular Formula: C32H34N6O6S2
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.20
• IUPAC Name: 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
• SMILES: CS(=O)(=O)c1ccc(CC(=O)Nc2ccc([C@H]3CCC[C@H](c4ccc(NC(=O)Cc5ccc(S(C)(=O)=O)cc5)nn4)C3)nn2)cc1
• InChI: InChI=1S/C32H34N6O6S2/c1-45(41,42)25-10-6-21(7-11-25)18-31(39)33-29-16-14-27(35-37-29)23-4-3-5-24(20-23)28-15-17-30(38-36-28)34-32(40)19-22-8-12-26(13-9-22)46(2,43)44/h6-17,23-24H,3-5,18-20H2,1-2H3,(H,33,37,39)(H,34,38,40)/t23-,24-/m0/s1
• InChIKey: YIWMOQJPUCZHAN-ZEQRLZLVSA-N
• XLogP: 3.88
• TPSA: 178.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide (CID 129136054) is 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide.

What is the SMILES notation for 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The canonical SMILES for 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is CS(=O)(=O)c1ccc(CC(=O)Nc2ccc([C@H]3CCC[C@H](c4ccc(NC(=O)Cc5ccc(S(C)(=O)=O)cc5)nn4)C3)nn2)cc1.

What is the InChIKey of 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

The InChIKey is YIWMOQJPUCZHAN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H34N6O6S2/c1-45(41,42)25-10-6-21(7-11-25)18-31(39)33-29-16-14-27(35-37-29)23-4-3-5-24(20-23)28-15-17-30(38-36-28)34-32(40)19-22-8-12-26(13-9-22)46(2,43)44/h6-17,23-24H,3-5,18-20H2,1-2H3,(H,33,37,39)(H,34,38,40)/t23-,24-/m0/s1.

What are the key properties of 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide?

2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide has a molecular weight of 662.79 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 129136054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).