1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one

C20H23BrN2O3S — CID 3235946

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O3S/c21-18-6-8-19(9-7-18)27(25,26)15-10-20(24)23-13-11-22(12-14-23)16-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyGPEYEMBWUWQEQE-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.96
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one

1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one (PubChem CID 3235946) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
PubChem CID3235946
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O3S/c21-18-6-8-19(9-7-18)27(25,26)15-10-20(24)23-13-11-22(12-14-23)16-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyGPEYEMBWUWQEQE-UHFFFAOYSA-N
XLogP2.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-{3-[(4-Bromophenyl)sulfonyl]propanoyl}-2-methyl-1-(3-methylphenyl)piperazine
CID 4293414
N-benzyl-2-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 16327139
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-propyl-1,4-diazepan-5-one
CID 16746458
4-[(1S)-2-(4-bromophenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746459
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-4-bromobenzenesulfonamide
CID 1006401
3-[(4-bromophenyl)sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]propanamide
CID 3238751
3-[(4-bromophenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 3353638
3-[(4-bromophenyl)sulfonyl]-N-(4-methylbenzyl)propanamide
CID 4293406
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-bromo-N-methylbenzenesulfonamide
CID 2925790
[4-(4-Bromophenyl)sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 660055
1-Benzyl-4-[3-(benzylsulfonyl)propanoyl]piperazine
CID 2228298
(4-Benzylpiperazin-1-yl)-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 2966783

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one (CID 3235946) is 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one is O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
The InChIKey is GPEYEMBWUWQEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c21-18-6-8-19(9-7-18)27(25,26)15-10-20(24)23-13-11-22(12-14-23)16-17-4-2-1-3-5-17/h1-9H,10-16H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one?
1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one has a molecular weight of 451.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(4-bromophenyl)sulfonylpropan-1-one is sourced from PubChem (CID 3235946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).