dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate

C46H62N6O9S2 — CID 18731302

IUPACdioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cc(OS(=O)Nc2ccc(Oc3ccc(C)cc3)c(OS(=O)NC(C)c3nnc4cc(C(C)C)[nH]n34)c2)cc(C(=O)OCCCCCCCC)c1
InChIInChI=1S/C46H62N6O9S2/c1-7-9-11-13-15-17-25-57-45(53)35-27-36(46(54)58-26-18-16-14-12-10-8-2)29-39(28-35)60-63(56)51-37-21-24-41(59-38-22-19-33(5)20-23-38)42(30-37)61-62(55)50-34(6)44-48-47-43-31-40(32(3)4)49-52(43)44/h19-24,27-32,34,49-51H,7-18,25-26H2,1-6H3
InChIKeyWNDYCBYYNIBSFU-UHFFFAOYSA-N
MW907.17 g/mol
LogP10.69
Rot. Bonds28

About dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate

dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate (PubChem CID 18731302) has the molecular formula C46H62N6O9S2 and a molecular weight of 907.17 g/mol. Its IUPAC name is dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
PubChem CID18731302
Molecular FormulaC46H62N6O9S2
Molecular Weight907.17 g/mol
Exact Mass906.40
IUPAC Namedioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)c1cc(OS(=O)Nc2ccc(Oc3ccc(C)cc3)c(OS(=O)NC(C)c3nnc4cc(C(C)C)[nH]n34)c2)cc(C(=O)OCCCCCCCC)c1
InChIInChI=1S/C46H62N6O9S2/c1-7-9-11-13-15-17-25-57-45(53)35-27-36(46(54)58-26-18-16-14-12-10-8-2)29-39(28-35)60-63(56)51-37-21-24-41(59-38-22-19-33(5)20-23-38)42(30-37)61-62(55)50-34(6)44-48-47-43-31-40(32(3)4)49-52(43)44/h19-24,27-32,34,49-51H,7-18,25-26H2,1-6H3
InChIKeyWNDYCBYYNIBSFU-UHFFFAOYSA-N
XLogP10.69
TPSA184.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.17
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-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
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
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
6,7-dimethyl-3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;3,7-dimethyl-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(2-dodecoxyphenyl)-6,7-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 90838128
didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate
CID 20717646
triacontyl 4-methylbenzoate
CID 151561667
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid
CID 22947446
ethyl 3-chloro-5-[(3-dodecoxycarbonylphenoxy)sulfinylamino]-2-hydroxybenzoate
CID 18724615
tetraoctyl 41,42,43,44-tetrazapentacyclo[35.3.1.16,10.117,21.126,30]tetratetraconta-1(40),6,8,10(44),17(43),18,20,26,28,30(42),37(41),38-dodecaen-2,4,11,13,15,22,24,31,33,35-decayne-8,19,28,39-tetracarboxylate
CID 101377862
4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
CID 20682030

Frequently Asked Questions

What is the IUPAC name of dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
The IUPAC name of dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate (CID 18731302) is dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
The canonical SMILES for dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate is CCCCCCCCOC(=O)c1cc(OS(=O)Nc2ccc(Oc3ccc(C)cc3)c(OS(=O)NC(C)c3nnc4cc(C(C)C)[nH]n34)c2)cc(C(=O)OCCCCCCCC)c1.
What is the InChIKey of dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
The InChIKey is WNDYCBYYNIBSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N6O9S2/c1-7-9-11-13-15-17-25-57-45(53)35-27-36(46(54)58-26-18-16-14-12-10-8-2)29-39(28-35)60-63(56)51-37-21-24-41(59-38-22-19-33(5)20-23-38)42(30-37)61-62(55)50-34(6)44-48-47-43-31-40(32(3)4)49-52(43)44/h19-24,27-32,34,49-51H,7-18,25-26H2,1-6H3.
What are the key properties of dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?
dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate has a molecular weight of 907.17 g/mol, XLogP of 10.69, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 18731302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).