3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid

C23H21Cl2N5O5S — CID 70211248

About 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid

3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 70211248) has the molecular formula C23H21Cl2N5O5S and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid
• PubChem CID: 70211248
• Molecular Formula: C23H21Cl2N5O5S
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.06
• IUPAC Name: 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid
• SMILES: [H]/N=C(\C(N)=O)N(N)c1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(Cl)cc(Cl)c3)c2)c1
• InChI: InChI=1S/C23H21Cl2N5O5S/c24-15-7-14(8-16(25)10-15)20(12-21(31)32)13-3-1-4-17(9-13)29-36(34,35)19-6-2-5-18(11-19)30(28)22(26)23(27)33/h1-11,20,26,29H,12,28H2,(H2,27,33)(H,31,32)/b26-22+
• InChIKey: IMYRZNQYXKTIIV-XTCLZLMSSA-N
• XLogP: 3.54
• TPSA: 179.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid?

The IUPAC name of 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid (CID 70211248) is 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid.

What is the SMILES notation for 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid?

The canonical SMILES for 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid is [H]/N=C(\C(N)=O)N(N)c1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)c3cc(Cl)cc(Cl)c3)c2)c1.

What is the InChIKey of 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid?

The InChIKey is IMYRZNQYXKTIIV-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H21Cl2N5O5S/c24-15-7-14(8-16(25)10-15)20(12-21(31)32)13-3-1-4-17(9-13)29-36(34,35)19-6-2-5-18(11-19)30(28)22(26)23(27)33/h1-11,20,26,29H,12,28H2,(H2,27,33)(H,31,32)/b26-22+.

What are the key properties of 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid?

3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 550.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-[amino-(2-amino-2-oxoethanimidoyl)amino]phenyl]sulfonylamino]phenyl]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 70211248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).