didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate

C41H60N4O8S2 — CID 20717646

IUPACdidodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(OS(=O)NNc2cc(C#N)c(C#N)cc2OS(C)=O)cc(C(=O)OCCCCCCCCCCCC)c1
InChIInChI=1S/C41H60N4O8S2/c1-4-6-8-10-12-14-16-18-20-22-24-50-40(46)33-26-34(41(47)51-25-23-21-19-17-15-13-11-9-7-5-2)28-37(27-33)52-55(49)45-44-38-29-35(31-42)36(32-43)30-39(38)53-54(3)48/h26-30,44-45H,4-25H2,1-3H3
InChIKeyBAIXQZNROSFLQE-UHFFFAOYSA-N
MW801.09 g/mol
LogP9.83
Rot. Bonds31

About didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate

didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate (PubChem CID 20717646) has the molecular formula C41H60N4O8S2 and a molecular weight of 801.09 g/mol. Its IUPAC name is didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate
PubChem CID20717646
Molecular FormulaC41H60N4O8S2
Molecular Weight801.09 g/mol
Exact Mass800.39
IUPAC Namedidodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cc(OS(=O)NNc2cc(C#N)c(C#N)cc2OS(C)=O)cc(C(=O)OCCCCCCCCCCCC)c1
InChIInChI=1S/C41H60N4O8S2/c1-4-6-8-10-12-14-16-18-20-22-24-50-40(46)33-26-34(41(47)51-25-23-21-19-17-15-13-11-9-7-5-2)28-37(27-33)52-55(49)45-44-38-29-35(31-42)36(32-43)30-39(38)53-54(3)48/h26-30,44-45H,4-25H2,1-3H3
InChIKeyBAIXQZNROSFLQE-UHFFFAOYSA-N
XLogP9.83
TPSA176.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
CID 67786735
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
decyl 3,5-diaminobenzoate
CID 22501528
pentyl 4-cyanobenzoate
CID 531615
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410

Frequently Asked Questions

What is the IUPAC name of didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate?
The IUPAC name of didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate (CID 20717646) is didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate.
What is the SMILES notation for didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate?
The canonical SMILES for didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate is CCCCCCCCCCCCOC(=O)c1cc(OS(=O)NNc2cc(C#N)c(C#N)cc2OS(C)=O)cc(C(=O)OCCCCCCCCCCCC)c1.
What is the InChIKey of didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate?
The InChIKey is BAIXQZNROSFLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N4O8S2/c1-4-6-8-10-12-14-16-18-20-22-24-50-40(46)33-26-34(41(47)51-25-23-21-19-17-15-13-11-9-7-5-2)28-37(27-33)52-55(49)45-44-38-29-35(31-42)36(32-43)30-39(38)53-54(3)48/h26-30,44-45H,4-25H2,1-3H3.
What are the key properties of didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate?
didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate has a molecular weight of 801.09 g/mol, XLogP of 9.83, 31 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 5-(4,5-dicyano-2-methylsulfinyloxyanilino)sulfinamoyloxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 20717646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).