2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide

C25H28N6O8S — CID 78582552

About 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide

2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 78582552) has the molecular formula C25H28N6O8S and a molecular weight of 572.60 g/mol. Its IUPAC name is 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 78582552
• Molecular Formula: C25H28N6O8S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.17
• IUPAC Name: 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)/N=c2/o[n-][n+](C(C)C)c2CN2CCOC(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C25H28N6O8S/c1-16(2)30-21(24(39-28-30)27-40(36,37)20-10-4-17(3)5-11-20)15-29-12-13-38-22(25(29)33)14-23(32)26-18-6-8-19(9-7-18)31(34)35/h4-11,16,22H,12-15H2,1-3H3,(H,26,32)/b27-24+
• InChIKey: FUNHZEONBKFQHW-SOYKGTTHSA-N
• XLogP: 1.37
• TPSA: 179.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide (CID 78582552) is 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide is Cc1ccc(S(=O)(=O)/N=c2/o[n-][n+](C(C)C)c2CN2CCOC(CC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is FUNHZEONBKFQHW-SOYKGTTHSA-N. The full InChI is InChI=1S/C25H28N6O8S/c1-16(2)30-21(24(39-28-30)27-40(36,37)20-10-4-17(3)5-11-20)15-29-12-13-38-22(25(29)33)14-23(32)26-18-6-8-19(9-7-18)31(34)35/h4-11,16,22H,12-15H2,1-3H3,(H,26,32)/b27-24+.

What are the key properties of 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide?

2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 572.60 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5E)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 78582552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).