(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide

C48H44F3N7O8S2 — CID 159378747

IUPAC(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCO)cc1.Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C27H23F3N4O4S.C21H21N3O4S/c1-19-7-9-21(10-8-19)24-25(34-39(35,36)16-13-20-5-3-2-4-6-20)32-18-33-26(24)38-15-14-37-23-12-11-22(17-31-23)27(28,29)30;1-16-7-9-18(10-8-16)19-20(22-15-23-21(19)28-13-12-25)24-29(26,27)14-11-17-5-3-2-4-6-17/h2-13,16-18H,14-15H2,1H3,(H,32,33,34);2-11,14-15,25H,12-13H2,1H3,(H,22,23,24)/b16-13+;14-11+
InChIKeyLKQJOIVKGJIQAJ-SDZCIKGJSA-N
MW968.05 g/mol
LogP8.97
Rot. Bonds18

About (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide

(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 159378747) has the molecular formula C48H44F3N7O8S2 and a molecular weight of 968.05 g/mol. Its IUPAC name is (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID159378747
Molecular FormulaC48H44F3N7O8S2
Molecular Weight968.05 g/mol
Exact Mass967.26
IUPAC Name(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCO)cc1.Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C27H23F3N4O4S.C21H21N3O4S/c1-19-7-9-21(10-8-19)24-25(34-39(35,36)16-13-20-5-3-2-4-6-20)32-18-33-26(24)38-15-14-37-23-12-11-22(17-31-23)27(28,29)30;1-16-7-9-18(10-8-16)19-20(22-15-23-21(19)28-13-12-25)24-29(26,27)14-11-17-5-3-2-4-6-17/h2-13,16-18H,14-15H2,1H3,(H,32,33,34);2-11,14-15,25H,12-13H2,1H3,(H,22,23,24)/b16-13+;14-11+
InChIKeyLKQJOIVKGJIQAJ-SDZCIKGJSA-N
XLogP8.97
TPSA204.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.05
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide with MolForge

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Related Compounds

4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-pyridin-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide;hydrate
CID 44387546
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethanesulfonamide
CID 10304965
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 17972669
(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 18704894
(E)-N-[5-(4-methylphenyl)-6-[2-[5-(trifluoromethyl)pyridin-2-yl]oxyethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23393995
2-Phenyl-ethanesulfonic acid {5-p-tolyl-6-[2-(5-trifluoromethyl-pyridin-2-yloxy)-ethoxy]-pyrimidin-4-yl}-amide
CID 23548245
N-[2-[[(2,3-difluorophenyl)methyl]thio]-6-[(1R)-1-methyl-2-(triphenylmethoxy)ethoxy]-4-pyrimidinyl]-4-pyridinesulfonamide
CID 53628344
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 53820206
5-(4-Methylphenyl)-6-[2-[5-(trifluoromethyl)pyridin-2-yl]oxyethoxy]pyrimidin-4-amine
CID 68899630
2-Phenyl-ethenesulfonic acid {5-p-tolyl-6-[2-(5-trifluoromethyl-pyridin-2-yloxy)-ethoxy]-pyrimidin-4-yl}-amide
CID 74047189
N-[2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-3-[(2R)-2-[[3-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-2-pyridinyl]oxy]propoxy]phenyl]methanesulfonamide
CID 137395731
2-[[2-[2-[2-Amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol
CID 153393221

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 159378747) is (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCO)cc1.Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is LKQJOIVKGJIQAJ-SDZCIKGJSA-N. The full InChI is InChI=1S/C27H23F3N4O4S.C21H21N3O4S/c1-19-7-9-21(10-8-19)24-25(34-39(35,36)16-13-20-5-3-2-4-6-20)32-18-33-26(24)38-15-14-37-23-12-11-22(17-31-23)27(28,29)30;1-16-7-9-18(10-8-16)19-20(22-15-23-21(19)28-13-12-25)24-29(26,27)14-11-17-5-3-2-4-6-17/h2-13,16-18H,14-15H2,1H3,(H,32,33,34);2-11,14-15,25H,12-13H2,1H3,(H,22,23,24)/b16-13+;14-11+.
What are the key properties of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide?
(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 968.05 g/mol, XLogP of 8.97, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 159378747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).