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

C26H30N4O4S — CID 92746313

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

5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 92746313) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 92746313
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(C)cc4C)cc3C(=O)O)C[C@H]2C)c1
• InChI: InChI=1S/C26H30N4O4S/c1-17-6-5-7-22(13-17)30-11-10-29(16-20(30)4)25-23(26(31)32)14-21(15-27-25)28-35(33,34)24-9-8-18(2)12-19(24)3/h5-9,12-15,20,28H,10-11,16H2,1-4H3,(H,31,32)/t20-/m1/s1
• InChIKey: ZRGDIPHDOVNEMK-HXUWFJFHSA-N
• XLogP: 4.22
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 92746313) is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cccc(N2CCN(c3ncc(NS(=O)(=O)c4ccc(C)cc4C)cc3C(=O)O)C[C@H]2C)c1.

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

The InChIKey is ZRGDIPHDOVNEMK-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-17-6-5-7-22(13-17)30-11-10-29(16-20(30)4)25-23(26(31)32)14-21(15-27-25)28-35(33,34)24-9-8-18(2)12-19(24)3/h5-9,12-15,20,28H,10-11,16H2,1-4H3,(H,31,32)/t20-/m1/s1.

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

5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 494.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 92746313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).