N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide

C34H44N10O8S4 — CID 136653542

IUPACN-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide
SMILESCCCCCC(C)NOOSc1cc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)ccc1-c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1S(=O)(=O)NC(C)CCCCC
InChIInChI=1S/C34H44N10O8S4/c1-5-7-9-11-19(3)43-51-52-55-25-17-21(39-41-27-29(45)35-33(53)36-30(27)46)13-15-23(25)24-16-14-22(40-42-28-31(47)37-34(54)38-32(28)48)18-26(24)56(49,50)44-20(4)12-10-8-6-2/h13-20,43-44H,5-12H2,1-4H3,(H3,35,36,45,46,53)(H3,37,38,47,48,54)/b41-39+,42-40+
InChIKeyXVKDOEFROSDBFO-LMXNTIJMSA-N
MW849.06 g/mol
LogP8.76
Rot. Bonds21

About N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide

N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide (PubChem CID 136653542) has the molecular formula C34H44N10O8S4 and a molecular weight of 849.06 g/mol. Its IUPAC name is N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide
PubChem CID136653542
Molecular FormulaC34H44N10O8S4
Molecular Weight849.06 g/mol
Exact Mass848.22
IUPAC NameN-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide
SMILESCCCCCC(C)NOOSc1cc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)ccc1-c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1S(=O)(=O)NC(C)CCCCC
InChIInChI=1S/C34H44N10O8S4/c1-5-7-9-11-19(3)43-51-52-55-25-17-21(39-41-27-29(45)35-33(53)36-30(27)46)13-15-23(25)24-16-14-22(40-42-28-31(47)37-34(54)38-32(28)48)18-26(24)56(49,50)44-20(4)12-10-8-6-2/h13-20,43-44H,5-12H2,1-4H3,(H3,35,36,45,46,53)(H3,37,38,47,48,54)/b41-39+,42-40+
InChIKeyXVKDOEFROSDBFO-LMXNTIJMSA-N
XLogP8.76
TPSA263.86 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500849.06
LogP ≤ 58.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide (CID 136653542) is N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide is CCCCCC(C)NOOSc1cc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)ccc1-c1ccc(/N=N/c2c(O)[nH]c(=S)[nH]c2=O)cc1S(=O)(=O)NC(C)CCCCC.
What is the InChIKey of N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide?
The InChIKey is XVKDOEFROSDBFO-LMXNTIJMSA-N. The full InChI is InChI=1S/C34H44N10O8S4/c1-5-7-9-11-19(3)43-51-52-55-25-17-21(39-41-27-29(45)35-33(53)36-30(27)46)13-15-23(25)24-16-14-22(40-42-28-31(47)37-34(54)38-32(28)48)18-26(24)56(49,50)44-20(4)12-10-8-6-2/h13-20,43-44H,5-12H2,1-4H3,(H3,35,36,45,46,53)(H3,37,38,47,48,54)/b41-39+,42-40+.
What are the key properties of N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide?
N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide has a molecular weight of 849.06 g/mol, XLogP of 8.76, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-[2-(heptan-2-ylamino)peroxysulfanyl-4-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]phenyl]-5-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 136653542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).