3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid

C22H21Cl2N5O6S2 — CID 70188218

About 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 70188218) has the molecular formula C22H21Cl2N5O6S2 and a molecular weight of 586.48 g/mol. Its IUPAC name is 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
• PubChem CID: 70188218
• Molecular Formula: C22H21Cl2N5O6S2
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.03
• IUPAC Name: 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
• SMILES: NC(N)=NN(c1cccc(C(CC(=O)O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H21Cl2N5O6S2/c23-15-10-16(24)12-19(11-15)36(32,33)28-20(13-21(30)31)14-5-4-6-17(9-14)29(27-22(25)26)37(34,35)18-7-2-1-3-8-18/h1-12,20,28H,13H2,(H,30,31)(H4,25,26,27)
• InChIKey: JKNWNIVKMRJALQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 185.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	2.87
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid (CID 70188218) is 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid is NC(N)=NN(c1cccc(C(CC(=O)O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?

The InChIKey is JKNWNIVKMRJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O6S2/c23-15-10-16(24)12-19(11-15)36(32,33)28-20(13-21(30)31)14-5-4-6-17(9-14)29(27-22(25)26)37(34,35)18-7-2-1-3-8-18/h1-12,20,28H,13H2,(H,30,31)(H4,25,26,27).

What are the key properties of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid?

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 586.48 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70188218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).