2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

C21H26BrClN4O6S — CID 22946565

About 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 22946565) has the molecular formula C21H26BrClN4O6S and a molecular weight of 577.89 g/mol. Its IUPAC name is 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• PubChem CID: 22946565
• Molecular Formula: C21H26BrClN4O6S
• Molecular Weight: 577.89 g/mol
• Exact Mass: 576.04
• IUPAC Name: 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• SMILES: CCc1cc(Br)cc(Cl)c1S(=O)(=O)NC(Cc1ccc(OCCCON=C(N)N)cc1)C(=O)O
• InChI: InChI=1S/C21H26BrClN4O6S/c1-2-14-11-15(22)12-17(23)19(14)34(30,31)27-18(20(28)29)10-13-4-6-16(7-5-13)32-8-3-9-33-26-21(24)25/h4-7,11-12,18,27H,2-3,8-10H2,1H3,(H,28,29)(H4,24,25,26)
• InChIKey: ULERCCROTMSQRX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.89
LogP ≤ 5	2.61
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 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The IUPAC name of 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 22946565) is 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is CCc1cc(Br)cc(Cl)c1S(=O)(=O)NC(Cc1ccc(OCCCON=C(N)N)cc1)C(=O)O.

What is the InChIKey of 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The InChIKey is ULERCCROTMSQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClN4O6S/c1-2-14-11-15(22)12-17(23)19(14)34(30,31)27-18(20(28)29)10-13-4-6-16(7-5-13)32-8-3-9-33-26-21(24)25/h4-7,11-12,18,27H,2-3,8-10H2,1H3,(H,28,29)(H4,24,25,26).

What are the key properties of 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 577.89 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-chloro-6-ethylphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 22946565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).