N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide

C₂₁H₂₆FN₃O₅S — CID 41197026

About N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide

N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide (PubChem CID 41197026) has the molecular formula C₂₁H₂₆FN₃O₅S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide
• PubChem CID: 41197026
• Molecular Formula: C₂₁H₂₆FN₃O₅S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.16
• IUPAC Name: N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide
• SMILES: Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H26FN3O5S/c1-15-13-16(22)7-8-19(15)31(28,29)25-11-3-2-5-17(25)9-10-23-20(26)21(27)24-14-18-6-4-12-30-18/h4,6-8,12-13,17H,2-3,5,9-11,14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: LUWQFSMCSXGOGS-KRWDZBQOSA-N
• XLogP: 2.09
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?

The IUPAC name of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide (CID 41197026) is N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide.

What is the SMILES notation for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?

The canonical SMILES for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide is Cc1cc(F)ccc1S(=O)(=O)N1CCCC[C@H]1CCNC(=O)C(=O)NCc1ccco1.

What is the InChIKey of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?

The InChIKey is LUWQFSMCSXGOGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-15-13-16(22)7-8-19(15)31(28,29)25-11-3-2-5-17(25)9-10-23-20(26)21(27)24-14-18-6-4-12-30-18/h4,6-8,12-13,17H,2-3,5,9-11,14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1.

What are the key properties of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide?

N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide has a molecular weight of 451.52 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 41197026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 41197026 — identifiers, structure, computed properties (public domain)

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