3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H19BrN6O6S — CID 44724378

About 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 44724378) has the molecular formula C23H19BrN6O6S and a molecular weight of 587.41 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 44724378
• Molecular Formula: C23H19BrN6O6S
• Molecular Weight: 587.41 g/mol
• Exact Mass: 586.03
• IUPAC Name: 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: NC(N)=NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C23H19BrN6O6S/c24-16-6-3-5-15(12-16)21(31)28-19(13-14-4-1-2-7-20(14)30(33)34)22(32)27-17-8-10-18(11-9-17)37(35,36)29-23(25)26/h1-13H,(H,27,32)(H,28,31)(H4,25,26,29)/b19-13-
• InChIKey: HEHFGXGQVBHCRK-UYRXBGFRSA-N
• XLogP: 2.73
• TPSA: 199.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.41
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 44724378) is 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is NC(N)=NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2cccc(Br)c2)cc1.

What is the InChIKey of 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is HEHFGXGQVBHCRK-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H19BrN6O6S/c24-16-6-3-5-15(12-16)21(31)28-19(13-14-4-1-2-7-20(14)30(33)34)22(32)27-17-8-10-18(11-9-17)37(35,36)29-23(25)26/h1-13H,(H,27,32)(H,28,31)(H4,25,26,29)/b19-13-.

What are the key properties of 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 587.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(Z)-3-[4-(diaminomethylideneamino)sulfonylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 44724378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).