4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide

C20H32N3O4S+ — CID 8839669

About 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide (PubChem CID 8839669) has the molecular formula C20H32N3O4S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide
• PubChem CID: 8839669
• Molecular Formula: C20H32N3O4S+
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.21
• IUPAC Name: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide
• SMILES: CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1
• InChI: InChI=1S/C20H31N3O4S/c1-4-22-11-5-6-18(22)12-21-20(24)17-7-9-19(10-8-17)28(25,26)23-13-15(2)27-16(3)14-23/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,21,24)/p+1/t15-,16+,18-/m0/s1
• InChIKey: ZMULLSDLMIMJDD-JZXOWHBKSA-O
• XLogP: 0.28
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide?

The IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide (CID 8839669) is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide?

The canonical SMILES for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide is CC[NH+]1CCC[C@H]1CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1.

What is the InChIKey of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide?

The InChIKey is ZMULLSDLMIMJDD-JZXOWHBKSA-O. The full InChI is InChI=1S/C20H31N3O4S/c1-4-22-11-5-6-18(22)12-21-20(24)17-7-9-19(10-8-17)28(25,26)23-13-15(2)27-16(3)14-23/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,21,24)/p+1/t15-,16+,18-/m0/s1.

What are the key properties of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide?

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide has a molecular weight of 410.56 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]benzamide is sourced from PubChem (CID 8839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).