2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine

C16H19BrN4O3S — CID 2377022

IUPAC2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19BrN4O3S/c1-2-24-14-5-4-13(17)12-15(14)25(22,23)21-10-8-20(9-11-21)16-18-6-3-7-19-16/h3-7,12H,2,8-11H2,1H3
InChIKeyXVXNVLCQWVDOIM-UHFFFAOYSA-N
MW427.32 g/mol
LogP2.15
Rot. Bonds5

About 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine

2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 2377022) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID2377022
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC Name2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19BrN4O3S/c1-2-24-14-5-4-13(17)12-15(14)25(22,23)21-10-8-20(9-11-21)16-18-6-3-7-19-16/h3-7,12H,2,8-11H2,1H3
InChIKeyXVXNVLCQWVDOIM-UHFFFAOYSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490637
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184062
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035215
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(5-bromo-2-ethoxyphenyl)sulfonylazetidin-3-amine
CID 65245008
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053208
[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 17426410
(3S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3-methylpiperidine
CID 27211044

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 2377022) is 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is XVXNVLCQWVDOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c1-2-24-14-5-4-13(17)12-15(14)25(22,23)21-10-8-20(9-11-21)16-18-6-3-7-19-16/h3-7,12H,2,8-11H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine?
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 427.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 2377022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).