1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine

C28H33N5O5S — CID 23931862

About 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine

1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine (PubChem CID 23931862) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
• PubChem CID: 23931862
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine
• SMILES: Cc1ccc(/N=C/c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H33N5O5S/c1-20-6-7-24(17-27(20)33(34)35)29-19-23-16-21(2)32(22(23)3)28-18-25(8-9-26(28)30-10-4-5-11-30)39(36,37)31-12-14-38-15-13-31/h6-9,16-19H,4-5,10-15H2,1-3H3/b29-19+
• InChIKey: BWVZHGKSWMYVJJ-VUTHCHCSSA-N
• XLogP: 4.68
• TPSA: 110.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?

The IUPAC name of 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine (CID 23931862) is 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine.

What is the SMILES notation for 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?

The canonical SMILES for 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine is Cc1ccc(/N=C/c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)cc1[N+](=O)[O-].

What is the InChIKey of 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?

The InChIKey is BWVZHGKSWMYVJJ-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-20-6-7-24(17-27(20)33(34)35)29-19-23-16-21(2)32(22(23)3)28-18-25(8-9-26(28)30-10-4-5-11-30)39(36,37)31-12-14-38-15-13-31/h6-9,16-19H,4-5,10-15H2,1-3H3/b29-19+.

What are the key properties of 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine?

1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine has a molecular weight of 551.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)pyrrol-3-yl]-N-(4-methyl-3-nitrophenyl)methanimine is sourced from PubChem (CID 23931862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).