potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide

C26H24ClKN4O4S — CID 139615664

IUPACpotassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1.[K+]
InChIInChI=1S/C26H24ClN4O4S.K/c1-26(2,3)18-9-11-19(12-10-18)36(32,33)31-25-22(35-21-8-6-5-7-20(21)34-4)23(27)29-24(30-25)17-13-15-28-16-14-17;/h5-16H,1-4H3;/q-1;+1
InChIKeyRMOYPSAXNVAYQZ-UHFFFAOYSA-N
MW563.12 g/mol
LogP3.69
Rot. Bonds7

About potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide

potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide (PubChem CID 139615664) has the molecular formula C26H24ClKN4O4S and a molecular weight of 563.12 g/mol. Its IUPAC name is potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide.

Molecular Properties

Compound Namepotassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide
PubChem CID139615664
Molecular FormulaC26H24ClKN4O4S
Molecular Weight563.12 g/mol
Exact Mass562.08
IUPAC Namepotassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1.[K+]
InChIInChI=1S/C26H24ClN4O4S.K/c1-26(2,3)18-9-11-19(12-10-18)36(32,33)31-25-22(35-21-8-6-5-7-20(21)34-4)23(27)29-24(30-25)17-13-15-28-16-14-17;/h5-16H,1-4H3;/q-1;+1
InChIKeyRMOYPSAXNVAYQZ-UHFFFAOYSA-N
XLogP3.69
TPSA105.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.12
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-thiophen-2-ylpyrimidin-4-yl]benzenesulfonamide
CID 19095805
6-chloro-N-(cyclopropylsulfamoyl)-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
CID 21041354
4,6-dichloro-2-(4-chlorophenyl)-5-(2-methoxyphenoxy)pyrimidine
CID 156768151
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-2-yl)pyrimidin-4-yl]benzenesulfonamide
CID 19595061
6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidine-4-carboxamide
CID 21200271
4-tert-butyl-N-[6-chloro-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[6-(2-hydroxyethoxy)-2-pyrimidin-2-yl-5-[2-(trideuteriomethoxy)phenoxy]pyrimidin-4-yl]benzenesulfonamide
CID 158312886
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;4-tert-butyl-N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 158312889
2-ethoxy-N-[5-(2-methoxyphenoxy)-6-[(4-methylphenyl)sulfonylamino]-2-pyridin-4-ylpyrimidin-4-yl]benzenesulfonamide
CID 70019233
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-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139615672
5-[amino(dihydroxy)methyl]-N-[5-(2-methoxyphenoxy)-2-pyridin-4-yl-6-(trihydroxymethoxy)pyrimidin-4-yl]pyridine-2-sulfonamide
CID 91406255
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288

Frequently Asked Questions

What is the IUPAC name of potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide?
The IUPAC name of potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide (CID 139615664) is potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide.
What is the SMILES notation for potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide?
The canonical SMILES for potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide is COc1ccccc1Oc1c(Cl)nc(-c2ccncc2)nc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1.[K+].
What is the InChIKey of potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide?
The InChIKey is RMOYPSAXNVAYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN4O4S.K/c1-26(2,3)18-9-11-19(12-10-18)36(32,33)31-25-22(35-21-8-6-5-7-20(21)34-4)23(27)29-24(30-25)17-13-15-28-16-14-17;/h5-16H,1-4H3;/q-1;+1.
What are the key properties of potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide?
potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide has a molecular weight of 563.12 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4-tert-butylphenyl)sulfonyl-[6-chloro-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]azanide is sourced from PubChem (CID 139615664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).