3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide

C22H29N3O5S2 — CID 27746046

About 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide (PubChem CID 27746046) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
• PubChem CID: 27746046
• Molecular Formula: C22H29N3O5S2
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
• SMILES: CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
• InChI: InChI=1S/C22H29N3O5S2/c1-4-24(15-21(26)23-12-19-8-6-10-31-19)22(27)18-7-5-9-20(11-18)32(28,29)25-13-16(2)30-17(3)14-25/h5-11,16-17H,4,12-15H2,1-3H3,(H,23,26)/t16-,17+
• InChIKey: CPNVBIPBOYEKQG-CALCHBBNSA-N
• XLogP: 2.32
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide?

The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide (CID 27746046) is 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide.

What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide?

The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide is CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1.

What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide?

The InChIKey is CPNVBIPBOYEKQG-CALCHBBNSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-4-24(15-21(26)23-12-19-8-6-10-31-19)22(27)18-7-5-9-20(11-18)32(28,29)25-13-16(2)30-17(3)14-25/h5-11,16-17H,4,12-15H2,1-3H3,(H,23,26)/t16-,17+.

What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide?

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide has a molecular weight of 479.62 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 27746046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).