3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid

C19H22Cl2N4O6S — CID 18322491

About 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid

3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 18322491) has the molecular formula C19H22Cl2N4O6S and a molecular weight of 505.38 g/mol. Its IUPAC name is 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
• PubChem CID: 18322491
• Molecular Formula: C19H22Cl2N4O6S
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.06
• IUPAC Name: 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid
• SMILES: NC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2cc(Cl)ccc2Cl)C(=O)O)cc1
• InChI: InChI=1S/C19H22Cl2N4O6S/c20-13-4-7-15(21)17(11-13)32(28,29)25-16(18(26)27)10-12-2-5-14(6-3-12)30-8-1-9-31-24-19(22)23/h2-7,11,16,25H,1,8-10H2,(H,26,27)(H4,22,23,24)
• InChIKey: LNQJKKLEUAGDHI-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid (CID 18322491) is 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid is NC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2cc(Cl)ccc2Cl)C(=O)O)cc1.

What is the InChIKey of 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid?

The InChIKey is LNQJKKLEUAGDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O6S/c20-13-4-7-15(21)17(11-13)32(28,29)25-16(18(26)27)10-12-2-5-14(6-3-12)30-8-1-9-31-24-19(22)23/h2-7,11,16,25H,1,8-10H2,(H,26,27)(H4,22,23,24).

What are the key properties of 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid?

3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 505.38 g/mol, XLogP of 1.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,5-dichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 18322491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).