1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide

C27H29FN4O4S — CID 169192375

About 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide

1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide (PubChem CID 169192375) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
• PubChem CID: 169192375
• Molecular Formula: C27H29FN4O4S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.19
• IUPAC Name: 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide
• SMILES: O=C(NCc1cccnc1)C(NC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)c1ccc(F)cc1
• InChI: InChI=1S/C27H29FN4O4S/c28-23-13-11-22(12-14-23)25(27(34)30-18-21-9-6-15-29-17-21)31-26(33)24-10-4-5-16-32(24)37(35,36)19-20-7-2-1-3-8-20/h1-3,6-9,11-15,17,24-25H,4-5,10,16,18-19H2,(H,30,34)(H,31,33)
• InChIKey: MDRSFDYJHSOTRW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?

The IUPAC name of 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide (CID 169192375) is 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide.

What is the SMILES notation for 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?

The canonical SMILES for 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide is O=C(NCc1cccnc1)C(NC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1)c1ccc(F)cc1.

What is the InChIKey of 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?

The InChIKey is MDRSFDYJHSOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c28-23-13-11-22(12-14-23)25(27(34)30-18-21-9-6-15-29-17-21)31-26(33)24-10-4-5-16-32(24)37(35,36)19-20-7-2-1-3-8-20/h1-3,6-9,11-15,17,24-25H,4-5,10,16,18-19H2,(H,30,34)(H,31,33).

What are the key properties of 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide?

1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylsulfonyl-N-[1-(4-fluorophenyl)-2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 169192375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).