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

C28H29N5O7S — CID 102017795

IUPAC(E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
SMILESCCOc1cccc(OCC)c1/C=C/S(=O)(=O)Nc1nc(-c2ncccn2)nc(OC)c1Oc1ccccc1OC
InChIInChI=1S/C28H29N5O7S/c1-5-38-20-13-9-14-21(39-6-2)19(20)15-18-41(34,35)33-25-24(40-23-12-8-7-11-22(23)36-3)28(37-4)32-27(31-25)26-29-16-10-17-30-26/h7-18H,5-6H2,1-4H3,(H,31,32,33)/b18-15+
InChIKeyCEPNDEOOGXQWNV-OBGWFSINSA-N
MW579.64 g/mol
LogP4.95
Rot. Bonds13

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

(E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide (PubChem CID 102017795) has the molecular formula C28H29N5O7S and a molecular weight of 579.64 g/mol. Its IUPAC name is (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
PubChem CID102017795
Molecular FormulaC28H29N5O7S
Molecular Weight579.64 g/mol
Exact Mass579.18
IUPAC Name(E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
SMILESCCOc1cccc(OCC)c1/C=C/S(=O)(=O)Nc1nc(-c2ncccn2)nc(OC)c1Oc1ccccc1OC
InChIInChI=1S/C28H29N5O7S/c1-5-38-20-13-9-14-21(39-6-2)19(20)15-18-41(34,35)33-25-24(40-23-12-8-7-11-22(23)36-3)28(37-4)32-27(31-25)26-29-16-10-17-30-26/h7-18H,5-6H2,1-4H3,(H,31,32,33)/b18-15+
InChIKeyCEPNDEOOGXQWNV-OBGWFSINSA-N
XLogP4.95
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(E)-2-(2,3-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
CID 11135096
(E)-2-(2,5-dimethylphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide
CID 10918362
(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-methoxy-5-(2-methoxyphenoxy)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 54158240
N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-(2,3,4-trifluorophenyl)ethenesulfonamide
CID 173278557
(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-[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
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]propane-1-sulfonamide
CID 10129267
N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(2-pyrimidin-2-yloxyethoxy)pyrimidin-4-yl]-2-phenylethanesulfonamide
CID 10145418

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide (CID 102017795) is (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide is CCOc1cccc(OCC)c1/C=C/S(=O)(=O)Nc1nc(-c2ncccn2)nc(OC)c1Oc1ccccc1OC.
What is the InChIKey of (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
The InChIKey is CEPNDEOOGXQWNV-OBGWFSINSA-N. The full InChI is InChI=1S/C28H29N5O7S/c1-5-38-20-13-9-14-21(39-6-2)19(20)15-18-41(34,35)33-25-24(40-23-12-8-7-11-22(23)36-3)28(37-4)32-27(31-25)26-29-16-10-17-30-26/h7-18H,5-6H2,1-4H3,(H,31,32,33)/b18-15+.
What are the key properties of (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide?
(E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide has a molecular weight of 579.64 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,6-diethoxyphenyl)-N-[6-methoxy-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 102017795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).