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

C36H45N3O8S2 — CID 46888511

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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)OC(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H45N3O8S2/c1-26(2)13-11-14-27(3)15-12-16-28(4)22-24-48-32-20-10-9-19-31(32)34(41)37-25-33(40)46-29(5)21-23-45-35-36(39(42)47-38-35)49(43,44)30-17-7-6-8-18-30/h6-10,13,15,17-20,22,29H,11-12,14,16,21,23-25H2,1-5H3,(H,37,41)/b27-15+,28-22+
InChIKeyPVRNBHHCMFPGTE-FBXQPAQYSA-N
MW711.90 g/mol
LogP6.78
Rot. Bonds19

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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]butan-2-yl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate (PubChem CID 46888511) has the molecular formula C36H45N3O8S2 and a molecular weight of 711.90 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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]butan-2-yl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate
PubChem CID46888511
Molecular FormulaC36H45N3O8S2
Molecular Weight711.90 g/mol
Exact Mass711.26
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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)OC(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H45N3O8S2/c1-26(2)13-11-14-27(3)15-12-16-28(4)22-24-48-32-20-10-9-19-31(32)34(41)37-25-33(40)46-29(5)21-23-45-35-36(39(42)47-38-35)49(43,44)30-17-7-6-8-18-30/h6-10,13,15,17-20,22,29H,11-12,14,16,21,23-25H2,1-5H3,(H,37,41)/b27-15+,28-22+
InChIKeyPVRNBHHCMFPGTE-FBXQPAQYSA-N
XLogP6.78
TPSA151.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.90
LogP ≤ 56.78
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'}

Analyze 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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]butan-2-yl 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]butan-2-yl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate (CID 46888511) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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]butan-2-yl 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]butan-2-yl 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)OC(C)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]butan-2-yl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate?
The InChIKey is PVRNBHHCMFPGTE-FBXQPAQYSA-N. The full InChI is InChI=1S/C36H45N3O8S2/c1-26(2)13-11-14-27(3)15-12-16-28(4)22-24-48-32-20-10-9-19-31(32)34(41)37-25-33(40)46-29(5)21-23-45-35-36(39(42)47-38-35)49(43,44)30-17-7-6-8-18-30/h6-10,13,15,17-20,22,29H,11-12,14,16,21,23-25H2,1-5H3,(H,37,41)/b27-15+,28-22+.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-yl 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]butan-2-yl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate has a molecular weight of 711.90 g/mol, XLogP of 6.78, 19 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]butan-2-yl 2-[[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]amino]acetate is sourced from PubChem (CID 46888511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).