4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate

C26H25N3O10S — CID 175440940

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate
SMILESO=C(CCCCOc1ccc(C=CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C26H25N3O10S/c30-23(27-32)10-4-5-17-36-21-14-11-20(12-15-21)13-16-24(31)37-18-6-7-19-38-25-26(29(33)39-28-25)40(34,35)22-8-2-1-3-9-22/h1-3,8-9,11-16,32H,4-5,10,17-19H2,(H,27,30)
InChIKeyQCFJMCNATVAZRS-UHFFFAOYSA-N
MW571.56 g/mol
LogP1.83
Rot. Bonds13

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate (PubChem CID 175440940) has the molecular formula C26H25N3O10S and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate
PubChem CID175440940
Molecular FormulaC26H25N3O10S
Molecular Weight571.56 g/mol
Exact Mass571.13
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate
SMILESO=C(CCCCOc1ccc(C=CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIInChI=1S/C26H25N3O10S/c30-23(27-32)10-4-5-17-36-21-14-11-20(12-15-21)13-16-24(31)37-18-6-7-19-38-25-26(29(33)39-28-25)40(34,35)22-8-2-1-3-9-22/h1-3,8-9,11-16,32H,4-5,10,17-19H2,(H,27,30)
InChIKeyQCFJMCNATVAZRS-UHFFFAOYSA-N
XLogP1.83
TPSA181.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[3-cyano-4-[7-(hydroxyamino)-7-oxoheptoxy]phenyl]prop-2-enoate
CID 175440947
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
phenyl (E)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enoate
CID 89388699
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
prop-2-ynyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 14030026
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 3-oxo-3-phenylpropanoate
CID 118030197
7-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]heptyl 2-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]acetate
CID 169085054

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate (CID 175440940) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate is O=C(CCCCOc1ccc(C=CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate?
The InChIKey is QCFJMCNATVAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O10S/c30-23(27-32)10-4-5-17-36-21-14-11-20(12-15-21)13-16-24(31)37-18-6-7-19-38-25-26(29(33)39-28-25)40(34,35)22-8-2-1-3-9-22/h1-3,8-9,11-16,32H,4-5,10,17-19H2,(H,27,30).
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate has a molecular weight of 571.56 g/mol, XLogP of 1.83, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 3-[4-[5-(hydroxyamino)-5-oxopentoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 175440940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).