4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine

C23H25BrN4O4S — CID 121035215

IUPAC4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(Oc3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C23H25BrN4O4S/c1-3-31-20-10-9-18(24)15-21(20)33(29,30)28-13-11-27(12-14-28)22-16-23(26-17(2)25-22)32-19-7-5-4-6-8-19/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyCKEVOFHRGKXKKJ-UHFFFAOYSA-N
MW533.45 g/mol
LogP4.25
Rot. Bonds7

About 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine

4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine (PubChem CID 121035215) has the molecular formula C23H25BrN4O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine.

Molecular Properties

Compound Name4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
PubChem CID121035215
Molecular FormulaC23H25BrN4O4S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC Name4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(Oc3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C23H25BrN4O4S/c1-3-31-20-10-9-18(24)15-21(20)33(29,30)28-13-11-27(12-14-28)22-16-23(26-17(2)25-22)32-19-7-5-4-6-8-19/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyCKEVOFHRGKXKKJ-UHFFFAOYSA-N
XLogP4.25
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035219
4-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-6-phenoxypyrimidine
CID 121035218
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060936
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473952
4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035207
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343998
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035214
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517145
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 121035278
4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine
CID 42474236
3-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
CID 90490637

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
The IUPAC name of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine (CID 121035215) is 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine.
What is the SMILES notation for 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
The canonical SMILES for 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(Oc3ccccc3)nc(C)n2)CC1.
What is the InChIKey of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
The InChIKey is CKEVOFHRGKXKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c1-3-31-20-10-9-18(24)15-21(20)33(29,30)28-13-11-27(12-14-28)22-16-23(26-17(2)25-22)32-19-7-5-4-6-8-19/h4-10,15-16H,3,11-14H2,1-2H3.
What are the key properties of 4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine?
4-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-phenoxypyrimidine has a molecular weight of 533.45 g/mol, XLogP of 4.25, 7 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-methyl-6-phenoxypyrimidine is sourced from PubChem (CID 121035215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).