5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C25H34N4O4S — CID 53024930

About 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53024930) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 53024930
• Molecular Formula: C25H34N4O4S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.23
• IUPAC Name: 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C25H34N4O4S/c1-18(2)20-7-9-22(10-8-20)34(32,33)27-21-14-23(25(30)31)24(26-15-21)29-13-5-6-19(17-29)16-28-11-3-4-12-28/h7-10,14-15,18-19,27H,3-6,11-13,16-17H2,1-2H3,(H,30,31)
• InChIKey: PONNJJHIKLFESH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 53024930) is 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1.

What is the InChIKey of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is PONNJJHIKLFESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-18(2)20-7-9-22(10-8-20)34(32,33)27-21-14-23(25(30)31)24(26-15-21)29-13-5-6-19(17-29)16-28-11-3-4-12-28/h7-10,14-15,18-19,27H,3-6,11-13,16-17H2,1-2H3,(H,30,31).

What are the key properties of 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 486.64 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-propan-2-ylphenyl)sulfonylamino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).