[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone

C20H24BrN5O3S — CID 11799370

IUPAC[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrN5O3S/c21-17-2-4-18(5-3-17)30(28,29)26-14-12-24(13-15-26)19(27)16-6-10-25(11-7-16)20-22-8-1-9-23-20/h1-5,8-9,16H,6-7,10-15H2
InChIKeyBDWWAACTRPHNRH-UHFFFAOYSA-N
MW494.42 g/mol
LogP1.99
Rot. Bonds4

About [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone

[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 11799370) has the molecular formula C20H24BrN5O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
PubChem CID11799370
Molecular FormulaC20H24BrN5O3S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC Name[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H24BrN5O3S/c21-17-2-4-18(5-3-17)30(28,29)26-14-12-24(13-15-26)19(27)16-6-10-25(11-7-16)20-22-8-1-9-23-20/h1-5,8-9,16H,6-7,10-15H2
InChIKeyBDWWAACTRPHNRH-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 18698049
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 23605772
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
[4-(benzenesulfonyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712585
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(2,2-dichlorocyclopropyl)methanone
CID 24654557
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylaniline
CID 22688881
2-[4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455840
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 11799370) is [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The InChIKey is BDWWAACTRPHNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/c21-17-2-4-18(5-3-17)30(28,29)26-14-12-24(13-15-26)19(27)16-6-10-25(11-7-16)20-22-8-1-9-23-20/h1-5,8-9,16H,6-7,10-15H2.
What are the key properties of [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 494.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 11799370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).