4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate

C36H41N3O8S2 — CID 46888509

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H41N3O8S2/c1-27(2)14-12-15-28(3)16-13-17-29(4)22-25-48-32-21-9-8-20-31(32)34(41)37-26-33(40)45-23-10-11-24-46-35-36(39(42)47-38-35)49(43,44)30-18-6-5-7-19-30/h5-9,14,16,18-22H,12-13,15,17,23-26H2,1-4H3,(H,37,41)/b28-16+,29-22+
InChIKeyMJXFAVYMJZHYAK-IVEJOGDBSA-N
MW707.87 g/mol
LogP6.01
Rot. Bonds17

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate (PubChem CID 46888509) has the molecular formula C36H41N3O8S2 and a molecular weight of 707.87 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
PubChem CID46888509
Molecular FormulaC36H41N3O8S2
Molecular Weight707.87 g/mol
Exact Mass707.23
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H41N3O8S2/c1-27(2)14-12-15-28(3)16-13-17-29(4)22-25-48-32-21-9-8-20-31(32)34(41)37-26-33(40)45-23-10-11-24-46-35-36(39(42)47-38-35)49(43,44)30-18-6-5-7-19-30/h5-9,14,16,18-22H,12-13,15,17,23-26H2,1-4H3,(H,37,41)/b28-16+,29-22+
InChIKeyMJXFAVYMJZHYAK-IVEJOGDBSA-N
XLogP6.01
TPSA151.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate with MolForge

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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 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate (CID 46888509) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCC(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The InChIKey is MJXFAVYMJZHYAK-IVEJOGDBSA-N. The full InChI is InChI=1S/C36H41N3O8S2/c1-27(2)14-12-15-28(3)16-13-17-29(4)22-25-48-32-21-9-8-20-31(32)34(41)37-26-33(40)45-23-10-11-24-46-35-36(39(42)47-38-35)49(43,44)30-18-6-5-7-19-30/h5-9,14,16,18-22H,12-13,15,17,23-26H2,1-4H3,(H,37,41)/b28-16+,29-22+.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate has a molecular weight of 707.87 g/mol, XLogP of 6.01, 17 rotatable bonds, 1 hydrogen bond donors, and 10 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 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate is sourced from PubChem (CID 46888509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).