1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium

C18H22BrN2O2S+ — CID 9443287

IUPAC1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Br)CC1
InChIInChI=1S/C18H21BrN2O2S/c19-18-9-5-4-8-17(18)14-20-10-12-21(13-11-20)24(22,23)15-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1
InChIKeyUQMXXGVRGTUKOL-UHFFFAOYSA-O
MW410.36 g/mol
LogP1.68
Rot. Bonds5

About 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium

1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium (PubChem CID 9443287) has the molecular formula C18H22BrN2O2S+ and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
PubChem CID9443287
Molecular FormulaC18H22BrN2O2S+
Molecular Weight410.36 g/mol
Exact Mass409.06
IUPAC Name1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Br)CC1
InChIInChI=1S/C18H21BrN2O2S/c19-18-9-5-4-8-17(18)14-20-10-12-21(13-11-20)24(22,23)15-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1
InChIKeyUQMXXGVRGTUKOL-UHFFFAOYSA-O
XLogP1.68
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
CID 8932842
1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
CID 9442981
[4-[(2-bromophenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4748717
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium
CID 7325650
1,5,9-tris(benzylsulfonyl)-3-methylidene-1,5,9-triazacyclododecane
CID 140984157

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium (CID 9443287) is 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium is O=S(=O)(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Br)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium?
The InChIKey is UQMXXGVRGTUKOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O2S/c19-18-9-5-4-8-17(18)14-20-10-12-21(13-11-20)24(22,23)15-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1.
What are the key properties of 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium?
1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium has a molecular weight of 410.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 9443287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).