5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C18H28N4O4S — CID 93055596

About 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 93055596) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 93055596
• Molecular Formula: C18H28N4O4S
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.18
• IUPAC Name: 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• SMILES: CCS(=O)(=O)Nc1cnc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1
• InChI: InChI=1S/C18H28N4O4S/c1-2-27(25,26)20-15-10-16(18(23)24)17(19-11-15)22-9-5-6-14(13-22)12-21-7-3-4-8-21/h10-11,14,20H,2-9,12-13H2,1H3,(H,23,24)/t14-/m1/s1
• InChIKey: HSCJUTWMYRVFFS-CQSZACIVSA-N
• XLogP: 1.85
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 93055596) is 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is CCS(=O)(=O)Nc1cnc(N2CCC[C@H](CN3CCCC3)C2)c(C(=O)O)c1.

What is the InChIKey of 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

The InChIKey is HSCJUTWMYRVFFS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-2-27(25,26)20-15-10-16(18(23)24)17(19-11-15)22-9-5-6-14(13-22)12-21-7-3-4-8-21/h10-11,14,20H,2-9,12-13H2,1H3,(H,23,24)/t14-/m1/s1.

What are the key properties of 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid?

5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 396.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 93055596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).