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

C15H17BrN4O2S — CID 52567580

IUPAC2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c(Br)c1
InChIInChI=1S/C15H17BrN4O2S/c1-12-3-4-14(13(16)11-12)23(21,22)20-9-7-19(8-10-20)15-17-5-2-6-18-15/h2-6,11H,7-10H2,1H3
InChIKeyPOLYNNJCWMVYBC-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.06
Rot. Bonds3

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

2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 52567580) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID52567580
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c(Br)c1
InChIInChI=1S/C15H17BrN4O2S/c1-12-3-4-14(13(16)11-12)23(21,22)20-9-7-19(8-10-20)15-17-5-2-6-18-15/h2-6,11H,7-10H2,1H3
InChIKeyPOLYNNJCWMVYBC-UHFFFAOYSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-4-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62924342
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022
4-[5-bromo-4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 134145509
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
1-(2-bromo-4-methylphenyl)sulfonyl-4-ethyl-4-methylpiperidine
CID 62733884
4-(2-bromo-4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 52865112
2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 133382412
4-(2-bromo-4-methylphenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
CID 102847434
2-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 167978295
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
CID 2137807

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 52567580) is 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine is Cc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c(Br)c1.
What is the InChIKey of 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is POLYNNJCWMVYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-12-3-4-14(13(16)11-12)23(21,22)20-9-7-19(8-10-20)15-17-5-2-6-18-15/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine?
2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 397.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 52567580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).