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

C38H31Br2ClN6O6S2 — CID 158217702

IUPAC(E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1.O=S(=O)(/C=C/c1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O4S.C18H13BrClN3O2S/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;19-15-8-6-14(7-9-15)16-17(20)21-12-22-18(16)23-26(24,25)11-10-13-4-2-1-3-5-13/h1-10,13-14,25H,11-12H2,(H,22,23,24);1-12H,(H,21,22,23)/b13-10+;11-10+
InChIKeyGCWCPCGVQACRCC-APRDNUIZSA-N
MW927.10 g/mol
LogP8.66
Rot. Bonds13

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

(E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 158217702) has the molecular formula C38H31Br2ClN6O6S2 and a molecular weight of 927.10 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID158217702
Molecular FormulaC38H31Br2ClN6O6S2
Molecular Weight927.10 g/mol
Exact Mass923.98
IUPAC Name(E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1.O=S(=O)(/C=C/c1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O4S.C18H13BrClN3O2S/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;19-15-8-6-14(7-9-15)16-17(20)21-12-22-18(16)23-26(24,25)11-10-13-4-2-1-3-5-13/h1-10,13-14,25H,11-12H2,(H,22,23,24);1-12H,(H,21,22,23)/b13-10+;11-10+
InChIKeyGCWCPCGVQACRCC-APRDNUIZSA-N
XLogP8.66
TPSA173.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.10
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide with MolForge

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Related Compounds

Aprocitentan
CID 25099191
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 9829478
N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-1-propanesulfonamide
CID 9916121
4-[[Benzyl(methyl)sulfamoyl]amino]-5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidine
CID 21041249
N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-(phenylmethyl)sulfamide
CID 67952994
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]butane-1-sulfonamide
CID 71449713
(E)-N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10189496
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 17972663
N-[5-(4-Bromophenyl)-6-(2-hydroxyethoxy)-4-pyrimidinyl]-N'-(phenylmethyl)sulfamide
CID 67952993
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(4-fluorophenyl)methylsulfamoyl]pyrimidin-4-amine
CID 90880082
N-[5-(4-bromophenyl)-6-[2-(2-hydroxyethoxy)ethoxy]pyrimidin-4-yl]-N'-propylsulfamide
CID 132278919
N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
CID 10152668

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 158217702) is (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(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-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1.O=S(=O)(/C=C/c1ccccc1)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is GCWCPCGVQACRCC-APRDNUIZSA-N. The full InChI is InChI=1S/C20H18BrN3O4S.C18H13BrClN3O2S/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;19-15-8-6-14(7-9-15)16-17(20)21-12-22-18(16)23-26(24,25)11-10-13-4-2-1-3-5-13/h1-10,13-14,25H,11-12H2,(H,22,23,24);1-12H,(H,21,22,23)/b13-10+;11-10+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide?
(E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 927.10 g/mol, XLogP of 8.66, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-bromophenyl)-6-chloropyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 158217702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).