(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide

C20H18BrN3O4S — CID 23394012

IUPAC(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O4S/c21-17-8-6-16(7-9-17)18-19(22-14-23-20(18)28-12-11-25)24-29(26,27)13-10-15-4-2-1-3-5-15/h1-10,13-14,25H,11-12H2,(H,22,23,24)/b13-10+
InChIKeyCXDFYKHZKQVKOM-JLHYYAGUSA-N
MW476.35 g/mol
LogP3.69
Rot. Bonds8

About (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide

(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 23394012) has the molecular formula C20H18BrN3O4S and a molecular weight of 476.35 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID23394012
Molecular FormulaC20H18BrN3O4S
Molecular Weight476.35 g/mol
Exact Mass475.02
IUPAC Name(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O4S/c21-17-8-6-16(7-9-17)18-19(22-14-23-20(18)28-12-11-25)24-29(26,27)13-10-15-4-2-1-3-5-15/h1-10,13-14,25H,11-12H2,(H,22,23,24)/b13-10+
InChIKeyCXDFYKHZKQVKOM-JLHYYAGUSA-N
XLogP3.69
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-phenylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10209562
(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
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 67014664
(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23393995
2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
CID 131728612
4-chloro-N-[6-(2-hydroxyethoxy)-5-(4-phenylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735421
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-3-ylethenesulfonamide
CID 67014532
(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
CID 142109300
(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-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 142178172
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
CID 25099191
N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-fluorobenzenesulfonamide
CID 19735478

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 23394012) is (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is CXDFYKHZKQVKOM-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H18BrN3O4S/c21-17-8-6-16(7-9-17)18-19(22-14-23-20(18)28-12-11-25)24-29(26,27)13-10-15-4-2-1-3-5-15/h1-10,13-14,25H,11-12H2,(H,22,23,24)/b13-10+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 476.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 23394012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).