2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C25H28N4O4S — CID 92746322

About 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 92746322) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
• PubChem CID: 92746322
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
• SMILES: Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4cccc(C)c4)cc3C(=O)O)C[C@H]2C)c1
• InChI: InChI=1S/C25H28N4O4S/c1-17-6-4-8-21(12-17)29-11-10-28(16-19(29)3)24-23(25(30)31)14-20(15-26-24)27-34(32,33)22-9-5-7-18(2)13-22/h4-9,12-15,19,27H,10-11,16H2,1-3H3,(H,30,31)/t19-/m1/s1
• InChIKey: LIZUGEFEXFCHNV-LJQANCHMSA-N
• XLogP: 3.91
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 92746322) is 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4cccc(C)c4)cc3C(=O)O)C[C@H]2C)c1.

What is the InChIKey of 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The InChIKey is LIZUGEFEXFCHNV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-17-6-4-8-21(12-17)29-11-10-28(16-19(29)3)24-23(25(30)31)14-20(15-26-24)27-34(32,33)22-9-5-7-18(2)13-22/h4-9,12-15,19,27H,10-11,16H2,1-3H3,(H,30,31)/t19-/m1/s1.

What are the key properties of 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 92746322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).