3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid

C23H21Cl2N5O5S — CID 70189481

About 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid (PubChem CID 70189481) has the molecular formula C23H21Cl2N5O5S and a molecular weight of 550.42 g/mol. Its IUPAC name is 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid
• PubChem CID: 70189481
• Molecular Formula: C23H21Cl2N5O5S
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.06
• IUPAC Name: 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid
• SMILES: NC(N)=NN(c1cccc(C(CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H21Cl2N5O5S/c24-18-10-9-15(12-19(18)25)22(33)28-20(13-21(31)32)14-5-4-6-16(11-14)30(29-23(26)27)36(34,35)17-7-2-1-3-8-17/h1-12,20H,13H2,(H,28,33)(H,31,32)(H4,26,27,29)
• InChIKey: WJFPDIVFKHVAKE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 168.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[(3,4-dichlorobenzoyl)amino]propanoic acid?

The IUPAC name of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid (CID 70189481) is 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid is NC(N)=NN(c1cccc(C(CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid?

The InChIKey is WJFPDIVFKHVAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O5S/c24-18-10-9-15(12-19(18)25)22(33)28-20(13-21(31)32)14-5-4-6-16(11-14)30(29-23(26)27)36(34,35)17-7-2-1-3-8-17/h1-12,20H,13H2,(H,28,33)(H,31,32)(H4,26,27,29).

What are the key properties of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid?

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 550.42 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 70189481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).