N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide

C21H26N4O9S2 — CID 98366483

About N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide

N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 98366483) has the molecular formula C21H26N4O9S2 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
• PubChem CID: 98366483
• Molecular Formula: C21H26N4O9S2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.11
• IUPAC Name: N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
• SMILES: C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)C[C@H](C)O1
• InChI: InChI=1S/C21H26N4O9S2/c1-14-12-24(13-15(2)34-14)35(30,31)9-8-22-21(27)19-10-16(6-7-20(19)26)23-36(32,33)18-5-3-4-17(11-18)25(28)29/h3-7,10-11,14-15,23,26H,8-9,12-13H2,1-2H3,(H,22,27)/t14-,15-/m0/s1
• InChIKey: OZXKAEDGCWSYQE-GJZGRUSLSA-N
• XLogP: 1.27
• TPSA: 185.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide (CID 98366483) is N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide is C[C@H]1CN(S(=O)(=O)CCNC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)C[C@H](C)O1.

What is the InChIKey of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

The InChIKey is OZXKAEDGCWSYQE-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26N4O9S2/c1-14-12-24(13-15(2)34-14)35(30,31)9-8-22-21(27)19-10-16(6-7-20(19)26)23-36(32,33)18-5-3-4-17(11-18)25(28)29/h3-7,10-11,14-15,23,26H,8-9,12-13H2,1-2H3,(H,22,27)/t14-,15-/m0/s1.

What are the key properties of N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide?

N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 542.59 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 98366483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).