butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate

C28H33N3O9S2 — CID 135443382

About butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate

butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate (PubChem CID 135443382) has the molecular formula C28H33N3O9S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate.

Molecular Properties

• Compound Name: butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
• PubChem CID: 135443382
• Molecular Formula: C28H33N3O9S2
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.17
• IUPAC Name: butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
• SMILES: CCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O
• InChI: InChI=1S/C28H33N3O9S2/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31)
• InChIKey: PQCIYLDSCOZTFR-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 194.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?

The IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate (CID 135443382) is butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate.

What is the SMILES notation for butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?

The canonical SMILES for butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate is CCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O.

What is the InChIKey of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?

The InChIKey is PQCIYLDSCOZTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O9S2/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31).

What are the key properties of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?

butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate has a molecular weight of 619.72 g/mol, XLogP of 2.80, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate is sourced from PubChem (CID 135443382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).