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

C20H26BrN5O3S — CID 122343998

IUPAC4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C20H26BrN5O3S/c1-2-29-17-6-5-16(21)15-18(17)30(27,28)26-13-11-24(12-14-26)19-7-8-22-20(23-19)25-9-3-4-10-25/h5-8,15H,2-4,9-14H2,1H3
InChIKeyDCALACWUULXXGK-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.75
Rot. Bonds6

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

4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 122343998) has the molecular formula C20H26BrN5O3S and a molecular weight of 496.43 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID122343998
Molecular FormulaC20H26BrN5O3S
Molecular Weight496.43 g/mol
Exact Mass495.09
IUPAC Name4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C20H26BrN5O3S/c1-2-29-17-6-5-16(21)15-18(17)30(27,28)26-13-11-24(12-14-26)19-7-8-22-20(23-19)25-9-3-4-10-25/h5-8,15H,2-4,9-14H2,1H3
InChIKeyDCALACWUULXXGK-UHFFFAOYSA-N
XLogP2.75
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
5-bromo-2-ethoxy-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318717
2-pyrrolidin-1-yl-4-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 56921428
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(2-methylpiperidin-1-yl)pyridazine
CID 121053208
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
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
4-[4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344594
1-(5-bromo-2-ethoxyphenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 4280017
2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122343717

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine (CID 122343998) is 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is DCALACWUULXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O3S/c1-2-29-17-6-5-16(21)15-18(17)30(27,28)26-13-11-24(12-14-26)19-7-8-22-20(23-19)25-9-3-4-10-25/h5-8,15H,2-4,9-14H2,1H3.
What are the key properties of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine?
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 496.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 122343998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).