bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate

C40H58N6O8S2 — CID 18731253

IUPACbis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
SMILESCCCC(CC)CCOC(=O)c1cc(OS(=O)Nc2cccc(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OCCC(CC)CCC)c1
InChIInChI=1S/C40H58N6O8S2/c1-9-14-28(11-3)18-20-51-38(47)30-22-31(39(48)52-21-19-29(12-4)15-10-2)24-34(23-30)54-56(50)45-32-16-13-17-33(25-32)53-55(49)44-27(5)37-42-41-36-26-35(40(6,7)8)43-46(36)37/h13,16-17,22-29,43-45H,9-12,14-15,18-21H2,1-8H3
InChIKeyOCRJJHGJJWESIF-UHFFFAOYSA-N
MW815.07 g/mol
LogP8.48
Rot. Bonds23

About bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate

bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate (PubChem CID 18731253) has the molecular formula C40H58N6O8S2 and a molecular weight of 815.07 g/mol. Its IUPAC name is bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
PubChem CID18731253
Molecular FormulaC40H58N6O8S2
Molecular Weight815.07 g/mol
Exact Mass814.38
IUPAC Namebis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
SMILESCCCC(CC)CCOC(=O)c1cc(OS(=O)Nc2cccc(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OCCC(CC)CCC)c1
InChIInChI=1S/C40H58N6O8S2/c1-9-14-28(11-3)18-20-51-38(47)30-22-31(39(48)52-21-19-29(12-4)15-10-2)24-34(23-30)54-56(50)45-32-16-13-17-33(25-32)53-55(49)44-27(5)37-42-41-36-26-35(40(6,7)8)43-46(36)37/h13,16-17,22-29,43-45H,9-12,14-15,18-21H2,1-8H3
InChIKeyOCRJJHGJJWESIF-UHFFFAOYSA-N
XLogP8.48
TPSA175.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
CID 18731301
6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate
CID 91543899
benzyl 3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzoate;3-(2-ethylpentanoylamino)-5-(3-methylbutoxy)benzamide
CID 142867135
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
CID 18724615
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
2-amino-2-methyl-N-[3-(3-methylbutoxy)phenyl]pentanamide
CID 119753505
[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate
CID 53392656
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
propyl 3-[2-(2-tert-butylphenoxy)propanoylamino]benzoate
CID 53266502

Frequently Asked Questions

What is the IUPAC name of bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate (CID 18731253) is bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate is CCCC(CC)CCOC(=O)c1cc(OS(=O)Nc2cccc(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OCCC(CC)CCC)c1.
What is the InChIKey of bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
The InChIKey is OCRJJHGJJWESIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O8S2/c1-9-14-28(11-3)18-20-51-38(47)30-22-31(39(48)52-21-19-29(12-4)15-10-2)24-34(23-30)54-56(50)45-32-16-13-17-33(25-32)53-55(49)44-27(5)37-42-41-36-26-35(40(6,7)8)43-46(36)37/h13,16-17,22-29,43-45H,9-12,14-15,18-21H2,1-8H3.
What are the key properties of bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate has a molecular weight of 815.07 g/mol, XLogP of 8.48, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethylhexyl) 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 18731253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).