4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide

C22H17BrN4O5S — CID 6113236

About 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide

4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide (PubChem CID 6113236) has the molecular formula C22H17BrN4O5S and a molecular weight of 529.37 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
• PubChem CID: 6113236
• Molecular Formula: C22H17BrN4O5S
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.01
• IUPAC Name: 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
• SMILES: O=C(N/N=C\C=C\c1ccccc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C22H17BrN4O5S/c23-18-9-13-20(14-10-18)33(31,32)26-19-11-7-17(8-12-19)22(28)25-24-15-3-5-16-4-1-2-6-21(16)27(29)30/h1-15,26H,(H,25,28)/b5-3+,24-15-
• InChIKey: BMBIFQVOJSJZDQ-HKVMTXNBSA-N
• XLogP: 4.59
• TPSA: 130.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide?

The IUPAC name of 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide (CID 6113236) is 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide.

What is the SMILES notation for 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide?

The canonical SMILES for 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide is O=C(N/N=C\C=C\c1ccccc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide?

The InChIKey is BMBIFQVOJSJZDQ-HKVMTXNBSA-N. The full InChI is InChI=1S/C22H17BrN4O5S/c23-18-9-13-20(14-10-18)33(31,32)26-19-11-7-17(8-12-19)22(28)25-24-15-3-5-16-4-1-2-6-21(16)27(29)30/h1-15,26H,(H,25,28)/b5-3+,24-15-.

What are the key properties of 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide?

4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide has a molecular weight of 529.37 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide is sourced from PubChem (CID 6113236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).