4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium

C23H26N5O6S+ — CID 44629287

IUPAC4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc([N+]#N)nc1OCCO
InChIInChI=1S/C23H26N5O6S/c1-23(2,3)15-9-11-16(12-10-15)35(30,31)28-20-19(34-18-8-6-5-7-17(18)32-4)21(33-14-13-29)26-22(25-20)27-24/h5-12,29H,13-14H2,1-4H3,(H,25,26,28)/q+1
InChIKeyULAFFZKZJQLGPC-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.23
Rot. Bonds9

About 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium

4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium (PubChem CID 44629287) has the molecular formula C23H26N5O6S+ and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
PubChem CID44629287
Molecular FormulaC23H26N5O6S+
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc([N+]#N)nc1OCCO
InChIInChI=1S/C23H26N5O6S/c1-23(2,3)15-9-11-16(12-10-15)35(30,31)28-20-19(34-18-8-6-5-7-17(18)32-4)21(33-14-13-29)26-22(25-20)27-24/h5-12,29H,13-14H2,1-4H3,(H,25,26,28)/q+1
InChIKeyULAFFZKZJQLGPC-UHFFFAOYSA-N
XLogP4.23
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium with MolForge

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Launch Full Analysis

Related Compounds

4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylsulfonylpyrimidin-4-yl]benzenesulfonamide
CID 18931061
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424
Bosentan potassium
CID 66744754
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
CID 67849083
CID 67849083
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288
4-tert-butyl-N-[2-[2-(dimethylamino)ethylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 18931082
4-tert-butyl-N-[2-(3-cyanophenyl)-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
CID 19595030
sodium;4-tert-butylbenzenesulfonamide;4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;4,6-dichloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine;ethane-1,2-diol;hydride
CID 162177960
4-tert-butyl-N-[6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 18184263
4-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxybutanoic acid
CID 18327376

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium (CID 44629287) is 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc([N+]#N)nc1OCCO.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium?
The InChIKey is ULAFFZKZJQLGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O6S/c1-23(2,3)15-9-11-16(12-10-15)35(30,31)28-20-19(34-18-8-6-5-7-17(18)32-4)21(33-14-13-29)26-22(25-20)27-24/h5-12,29H,13-14H2,1-4H3,(H,25,26,28)/q+1.
What are the key properties of 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium?
4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium has a molecular weight of 500.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfonylamino]-6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidine-2-diazonium is sourced from PubChem (CID 44629287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).