(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide

C26H25N5O5S — CID 11135096

IUPAC(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2cccc(C)c2C)nc(-c2ncccn2)nc1OC
InChIInChI=1S/C26H25N5O5S/c1-17-9-7-10-19(18(17)2)13-16-37(32,33)31-23-22(36-21-12-6-5-11-20(21)34-3)26(35-4)30-25(29-23)24-27-14-8-15-28-24/h5-16H,1-4H3,(H,29,30,31)/b16-13+
InChIKeyMCTANDLJKHGGNU-DTQAZKPQSA-N
MW519.58 g/mol
LogP4.77
Rot. Bonds9

About (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide

(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide (PubChem CID 11135096) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
PubChem CID11135096
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC Name(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2cccc(C)c2C)nc(-c2ncccn2)nc1OC
InChIInChI=1S/C26H25N5O5S/c1-17-9-7-10-19(18(17)2)13-16-37(32,33)31-23-22(36-21-12-6-5-11-20(21)34-3)26(35-4)30-25(29-23)24-27-14-8-15-28-24/h5-16H,1-4H3,(H,29,30,31)/b16-13+
InChIKeyMCTANDLJKHGGNU-DTQAZKPQSA-N
XLogP4.77
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(E)-2-(2,5-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
CID 10918362
(E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
CID 102017795
(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10530396
(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,6-dichlorophenyl)ethenesulfonamide
CID 11734452
N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide
CID 173278557
N-[6-methoxy-5-(2-methoxyphenoxy)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 54158240
N-[2-cyclopropyl-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 70200842
(E)-N-[6-methoxy-5-(2-methoxyphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,4,6-trimethylphenyl)ethenesulfonamide
CID 10481697
(E)-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide
CID 18704858
2-[6-(ethylsulfamoylamino)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxyethanol
CID 71499827
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide
CID 10145418
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrochloride
CID 44514424

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide (CID 11135096) is (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2cccc(C)c2C)nc(-c2ncccn2)nc1OC.
What is the InChIKey of (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
The InChIKey is MCTANDLJKHGGNU-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-17-9-7-10-19(18(17)2)13-16-37(32,33)31-23-22(36-21-12-6-5-11-20(21)34-3)26(35-4)30-25(29-23)24-27-14-8-15-28-24/h5-16H,1-4H3,(H,29,30,31)/b16-13+.
What are the key properties of (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide has a molecular weight of 519.58 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 11135096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).