N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide

C29H32FN3O4S — CID 159575047

About N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide

N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide (PubChem CID 159575047) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
• PubChem CID: 159575047
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
• SMILES: CCc1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CCC[C@@H](CC(=O)Cc2ncc(C)cc2F)C1=O
• InChI: InChI=1S/C29H32FN3O4S/c1-4-20-15-21(24-9-5-6-10-26(24)32-38(3,36)37)11-12-28(20)33-13-7-8-22(29(33)35)16-23(34)17-27-25(30)14-19(2)18-31-27/h5-6,9-12,14-15,18,22,32H,4,7-8,13,16-17H2,1-3H3/t22-/m0/s1
• InChIKey: VKHQRPVJQFVXMO-QFIPXVFZSA-N
• XLogP: 5.07
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide (CID 159575047) is N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide is CCc1cc(-c2ccccc2NS(C)(=O)=O)ccc1N1CCC[C@@H](CC(=O)Cc2ncc(C)cc2F)C1=O.

What is the InChIKey of N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?

The InChIKey is VKHQRPVJQFVXMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-4-20-15-21(24-9-5-6-10-26(24)32-38(3,36)37)11-12-28(20)33-13-7-8-22(29(33)35)16-23(34)17-27-25(30)14-19(2)18-31-27/h5-6,9-12,14-15,18,22,32H,4,7-8,13,16-17H2,1-3H3/t22-/m0/s1.

What are the key properties of N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide?

N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159575047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).