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

C28H33N3O9S2 — CID 135546311

IUPACbutyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
SMILESCCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N\O)ccc1O
InChIInChI=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)
InChIKeyPQCIYLDSCOZTFR-UHFFFAOYSA-N
MW619.72 g/mol
LogP2.80
Rot. Bonds14

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

butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate (PubChem CID 135546311) 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-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
PubChem CID135546311
Molecular FormulaC28H33N3O9S2
Molecular Weight619.72 g/mol
Exact Mass619.17
IUPAC Namebutyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
SMILESCCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N\O)ccc1O
InChIInChI=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)
InChIKeyPQCIYLDSCOZTFR-UHFFFAOYSA-N
XLogP2.80
TPSA194.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.72
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?
The IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate (CID 135546311) is butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate.
What is the SMILES notation for butyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?
The canonical SMILES for butyl 2-[2-[2-[[2-hydroxy-5-[(E)-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-[(E)-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-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate?
butyl 2-[2-[2-[[2-hydroxy-5-[(E)-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-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate is sourced from PubChem (CID 135546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).