5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane

C34H43N10O8S4- — CID 90192957

IUPAC5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane
SMILESCCCCCC(C)NS(=O)(=O)c1cc(/N=N/C2C(=O)NC(=S)NC2=O)ccc1-c1ccc(/N=N/C2C(=O)NC(=S)NC2=O)cc1N(C(C)CCCCC)S(=O)[O-]
InChIInChI=1S/C34H44N10O8S4/c1-5-7-9-11-19(3)43-56(51,52)26-18-22(40-42-28-31(47)37-34(54)38-32(28)48)14-16-24(26)23-15-13-21(39-41-27-29(45)35-33(53)36-30(27)46)17-25(23)44(55(49)50)20(4)12-10-8-6-2/h13-20,27-28,43H,5-12H2,1-4H3,(H,49,50)(H2,35,36,45,46,53)(H2,37,38,47,48,54)/p-1/b41-39+,42-40+
InChIKeyBZYTZNHYFPOYCJ-LMXNTIJMSA-M
MW848.05 g/mol
LogP4.14
Rot. Bonds19

About 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane

5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane (PubChem CID 90192957) has the molecular formula C34H43N10O8S4- and a molecular weight of 848.05 g/mol. Its IUPAC name is 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane.

Molecular Properties

Compound Name5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane
PubChem CID90192957
Molecular FormulaC34H43N10O8S4-
Molecular Weight848.05 g/mol
Exact Mass847.22
IUPAC Name5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane
SMILESCCCCCC(C)NS(=O)(=O)c1cc(/N=N/C2C(=O)NC(=S)NC2=O)ccc1-c1ccc(/N=N/C2C(=O)NC(=S)NC2=O)cc1N(C(C)CCCCC)S(=O)[O-]
InChIInChI=1S/C34H44N10O8S4/c1-5-7-9-11-19(3)43-56(51,52)26-18-22(40-42-28-31(47)37-34(54)38-32(28)48)14-16-24(26)23-15-13-21(39-41-27-29(45)35-33(53)36-30(27)46)17-25(23)44(55(49)50)20(4)12-10-8-6-2/h13-20,27-28,43H,5-12H2,1-4H3,(H,49,50)(H2,35,36,45,46,53)(H2,37,38,47,48,54)/p-1/b41-39+,42-40+
InChIKeyBZYTZNHYFPOYCJ-LMXNTIJMSA-M
XLogP4.14
TPSA255.38 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.05
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane?
The IUPAC name of 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane (CID 90192957) is 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane.
What is the SMILES notation for 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane?
The canonical SMILES for 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane is CCCCCC(C)NS(=O)(=O)c1cc(/N=N/C2C(=O)NC(=S)NC2=O)ccc1-c1ccc(/N=N/C2C(=O)NC(=S)NC2=O)cc1N(C(C)CCCCC)S(=O)[O-].
What is the InChIKey of 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane?
The InChIKey is BZYTZNHYFPOYCJ-LMXNTIJMSA-M. The full InChI is InChI=1S/C34H44N10O8S4/c1-5-7-9-11-19(3)43-56(51,52)26-18-22(40-42-28-31(47)37-34(54)38-32(28)48)14-16-24(26)23-15-13-21(39-41-27-29(45)35-33(53)36-30(27)46)17-25(23)44(55(49)50)20(4)12-10-8-6-2/h13-20,27-28,43H,5-12H2,1-4H3,(H,49,50)(H2,35,36,45,46,53)(H2,37,38,47,48,54)/p-1/b41-39+,42-40+.
What are the key properties of 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane?
5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane has a molecular weight of 848.05 g/mol, XLogP of 4.14, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)diazenyl]-2-(heptan-2-ylsulfamoyl)phenyl]-3-[heptan-2-yl(sulfinato)amino]phenyl]diazenyl]-4,6-dioxo-2-sulfanylidene-1,3-diazinane is sourced from PubChem (CID 90192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).