2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

C27H22N4O6S — CID 142082839

About 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 142082839) has the molecular formula C27H22N4O6S and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• PubChem CID: 142082839
• Molecular Formula: C27H22N4O6S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
• SMILES: C=C(N)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
• InChI: InChI=1S/C27H22N4O6S/c1-17(28)19-5-4-6-22(15-19)37-25-14-13-21(31(33)34)16-24(25)27(32)30-20-11-9-18(10-12-20)23-7-2-3-8-26(23)38(29,35)36/h2-16H,1,28H2,(H,30,32)(H2,29,35,36)
• InChIKey: KIYROUXDGGPMOV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 167.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The IUPAC name of 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 142082839) is 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

What is the SMILES notation for 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The canonical SMILES for 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is C=C(N)c1cccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.

What is the InChIKey of 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

The InChIKey is KIYROUXDGGPMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6S/c1-17(28)19-5-4-6-22(15-19)37-25-14-13-21(31(33)34)16-24(25)27(32)30-20-11-9-18(10-12-20)23-7-2-3-8-26(23)38(29,35)36/h2-16H,1,28H2,(H,30,32)(H2,29,35,36).

What are the key properties of 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?

2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 530.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 142082839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).