2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid

C20H25ClN4O7S — CID 18322448

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

2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (PubChem CID 18322448) has the molecular formula C20H25ClN4O7S and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• PubChem CID: 18322448
• Molecular Formula: C20H25ClN4O7S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.11
• IUPAC Name: 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)NC(Cc1ccc(OCCCON=C(N)N)cc1)C(=O)O
• InChI: InChI=1S/C20H25ClN4O7S/c1-30-17-8-5-14(21)12-18(17)33(28,29)25-16(19(26)27)11-13-3-6-15(7-4-13)31-9-2-10-32-24-20(22)23/h3-8,12,16,25H,2,9-11H2,1H3,(H,26,27)(H4,22,23,24)
• InChIKey: PWMCRPLEYFAJPI-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 175.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	1.30
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-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid?

The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid (CID 18322448) is 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is COc1ccc(Cl)cc1S(=O)(=O)NC(Cc1ccc(OCCCON=C(N)N)cc1)C(=O)O.

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

The InChIKey is PWMCRPLEYFAJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O7S/c1-30-17-8-5-14(21)12-18(17)33(28,29)25-16(19(26)27)11-13-3-6-15(7-4-13)31-9-2-10-32-24-20(22)23/h3-8,12,16,25H,2,9-11H2,1H3,(H,26,27)(H4,22,23,24).

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

2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid has a molecular weight of 500.96 g/mol, XLogP of 1.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid is sourced from PubChem (CID 18322448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).