2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine

C14H15BrN4O2S — CID 39660614

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H15BrN4O2S/c15-12-10-16-14(17-11-12)18-6-8-19(9-7-18)22(20,21)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2
InChIKeyKKWPDSQVIFVZSJ-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine

2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine (PubChem CID 39660614) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
PubChem CID39660614
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine
SMILESO=S(=O)(c1ccccc1)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H15BrN4O2S/c15-12-10-16-14(17-11-12)18-6-8-19(9-7-18)22(20,21)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2
InChIKeyKKWPDSQVIFVZSJ-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 11799370
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4,6-dimethylpyrimidine
CID 36551128
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 155169604
1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-4-phenylpiperazine
CID 11952187
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
1-phenyl-4-pyridin-3-ylsulfonylpiperazine
CID 23762699
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine (CID 39660614) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine is O=S(=O)(c1ccccc1)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine?
The InChIKey is KKWPDSQVIFVZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c15-12-10-16-14(17-11-12)18-6-8-19(9-7-18)22(20,21)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine?
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine has a molecular weight of 383.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-bromopyrimidine is sourced from PubChem (CID 39660614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).