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

C29H28N4O10S — CID 175440947

IUPAC4-[[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
SMILESN#Cc1cc(C=CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1OCCCCCCC(=O)NO
InChIInChI=1S/C29H28N4O10S/c30-21-23-20-22(13-15-25(23)40-17-7-2-1-6-12-26(34)31-36)14-16-27(35)41-18-8-9-19-42-28-29(33(37)43-32-28)44(38,39)24-10-4-3-5-11-24/h3-5,10-11,13-16,20,36H,1-2,6-7,12,17-19H2,(H,31,34)
InChIKeyHJPLDABZVIXPLV-UHFFFAOYSA-N
MW624.63 g/mol
LogP2.49
Rot. Bonds15

About 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

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 (PubChem CID 175440947) has the molecular formula C29H28N4O10S and a molecular weight of 624.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID175440947
Molecular FormulaC29H28N4O10S
Molecular Weight624.63 g/mol
Exact Mass624.15
IUPAC Name4-[[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
SMILESN#Cc1cc(C=CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1OCCCCCCC(=O)NO
InChIInChI=1S/C29H28N4O10S/c30-21-23-20-22(13-15-25(23)40-17-7-2-1-6-12-26(34)31-36)14-16-27(35)41-18-8-9-19-42-28-29(33(37)43-32-28)44(38,39)24-10-4-3-5-11-24/h3-5,10-11,13-16,20,36H,1-2,6-7,12,17-19H2,(H,31,34)
InChIKeyHJPLDABZVIXPLV-UHFFFAOYSA-N
XLogP2.49
TPSA204.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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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-[3-cyano-4-[7-(hydroxyamino)-7-oxoheptoxy]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-[3-cyano-4-[7-(hydroxyamino)-7-oxoheptoxy]phenyl]prop-2-enoate (CID 175440947) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(C=CC(=O)OCC#CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)ccc1OCCCCCCC(=O)NO.
What is the InChIKey of 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?
The InChIKey is HJPLDABZVIXPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O10S/c30-21-23-20-22(13-15-25(23)40-17-7-2-1-6-12-26(34)31-36)14-16-27(35)41-18-8-9-19-42-28-29(33(37)43-32-28)44(38,39)24-10-4-3-5-11-24/h3-5,10-11,13-16,20,36H,1-2,6-7,12,17-19H2,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 624.63 g/mol, XLogP of 2.49, 15 rotatable bonds, 2 hydrogen bond donors, and 12 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-[3-cyano-4-[7-(hydroxyamino)-7-oxoheptoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 175440947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).