(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

C46H40BrClN6O6S2 — CID 159356391

IUPAC(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCc1ccc(-c2c(Cl)ncnc2NS(=O)(=O)/C=C/c2ccccc2)cc1.Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H24BrN3O4S.C19H16ClN3O2S/c1-20-7-9-22(10-8-20)25-26(31-36(32,33)18-15-21-5-3-2-4-6-21)29-19-30-27(25)35-17-16-34-24-13-11-23(28)12-14-24;1-14-7-9-16(10-8-14)17-18(20)21-13-22-19(17)23-26(24,25)12-11-15-5-3-2-4-6-15/h2-15,18-19H,16-17H2,1H3,(H,29,30,31);2-13H,1H3,(H,21,22,23)/b18-15+;12-11+
InChIKeyLHYYMVXOOBNCEI-AAUDRQNBSA-N
MW952.35 g/mol
LogP10.60
Rot. Bonds15

About (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 159356391) has the molecular formula C46H40BrClN6O6S2 and a molecular weight of 952.35 g/mol. Its IUPAC name is (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID159356391
Molecular FormulaC46H40BrClN6O6S2
Molecular Weight952.35 g/mol
Exact Mass950.13
IUPAC Name(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCc1ccc(-c2c(Cl)ncnc2NS(=O)(=O)/C=C/c2ccccc2)cc1.Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H24BrN3O4S.C19H16ClN3O2S/c1-20-7-9-22(10-8-20)25-26(31-36(32,33)18-15-21-5-3-2-4-6-21)29-19-30-27(25)35-17-16-34-24-13-11-23(28)12-14-24;1-14-7-9-16(10-8-14)17-18(20)21-13-22-19(17)23-26(24,25)12-11-15-5-3-2-4-6-15/h2-15,18-19H,16-17H2,1H3,(H,29,30,31);2-13H,1H3,(H,21,22,23)/b18-15+;12-11+
InChIKeyLHYYMVXOOBNCEI-AAUDRQNBSA-N
XLogP10.60
TPSA162.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.35
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23394012
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 67014664
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-phenylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10209562
(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23393995
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide
CID 67014532
(E)-N-[6-chloro-2-cyclopropyl-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[2-cyclopropyl-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 160721021
N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
CID 142641860
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
CID 10152999
(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
CID 142109300
N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 142178172
N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-4-chlorobenzenesulfonamide
CID 19735300
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
CID 25099191

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 159356391) is (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide is Cc1ccc(-c2c(Cl)ncnc2NS(=O)(=O)/C=C/c2ccccc2)cc1.Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is LHYYMVXOOBNCEI-AAUDRQNBSA-N. The full InChI is InChI=1S/C27H24BrN3O4S.C19H16ClN3O2S/c1-20-7-9-22(10-8-20)25-26(31-36(32,33)18-15-21-5-3-2-4-6-21)29-19-30-27(25)35-17-16-34-24-13-11-23(28)12-14-24;1-14-7-9-16(10-8-14)17-18(20)21-13-22-19(17)23-26(24,25)12-11-15-5-3-2-4-6-15/h2-15,18-19H,16-17H2,1H3,(H,29,30,31);2-13H,1H3,(H,21,22,23)/b18-15+;12-11+.
What are the key properties of (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 952.35 g/mol, XLogP of 10.60, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 159356391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).