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

C17H19BrCl2N4O6S2 — CID 18322529

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

2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 18322529) has the molecular formula C17H19BrCl2N4O6S2 and a molecular weight of 590.30 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• PubChem CID: 18322529
• Molecular Formula: C17H19BrCl2N4O6S2
• Molecular Weight: 590.30 g/mol
• Exact Mass: 587.93
• IUPAC Name: 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• SMILES: NC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)C(=O)O)cc1
• InChI: InChI=1S/C17H19BrCl2N4O6S2/c18-12-13(15(20)31-14(12)19)32(27,28)24-11(16(25)26)8-9-2-4-10(5-3-9)29-6-1-7-30-23-17(21)22/h2-5,11,24H,1,6-8H2,(H,25,26)(H4,21,22,23)
• InChIKey: KRKQKAFCKBRQIA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.30
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 18322529) is 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is NC(N)=NOCCCOc1ccc(CC(NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)C(=O)O)cc1.

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

The InChIKey is KRKQKAFCKBRQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrCl2N4O6S2/c18-12-13(15(20)31-14(12)19)32(27,28)24-11(16(25)26)8-9-2-4-10(5-3-9)29-6-1-7-30-23-17(21)22/h2-5,11,24H,1,6-8H2,(H,25,26)(H4,21,22,23).

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

2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 590.30 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2,5-dichlorothiophen-3-yl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 18322529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).