1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium

C16H24BrN2O3S+ — CID 8744750

IUPAC1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
SMILESO=S(=O)(c1ccc(Br)cc1)N1CC[NH+](C[C@H]2CCCCO2)CC1
InChIInChI=1S/C16H23BrN2O3S/c17-14-4-6-16(7-5-14)23(20,21)19-10-8-18(9-11-19)13-15-3-1-2-12-22-15/h4-7,15H,1-3,8-13H2/p+1/t15-/m1/s1
InChIKeyQNCJSDRSNMFROI-OAHLLOKOSA-O
MW404.35 g/mol
LogP0.91
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium

1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium (PubChem CID 8744750) has the molecular formula C16H24BrN2O3S+ and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
PubChem CID8744750
Molecular FormulaC16H24BrN2O3S+
Molecular Weight404.35 g/mol
Exact Mass403.07
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
SMILESO=S(=O)(c1ccc(Br)cc1)N1CC[NH+](C[C@H]2CCCCO2)CC1
InChIInChI=1S/C16H23BrN2O3S/c17-14-4-6-16(7-5-14)23(20,21)19-10-8-18(9-11-19)13-15-3-1-2-12-22-15/h4-7,15H,1-3,8-13H2/p+1/t15-/m1/s1
InChIKeyQNCJSDRSNMFROI-OAHLLOKOSA-O
XLogP0.91
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
CID 9289046
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 78875837
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
(2S)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(2-methylpropyl)morpholin-4-ium
CID 9036842
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
CID 8686412
4-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 9333066
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
1-[4-[4-[(2S)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methoxy]propyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9449994

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium (CID 8744750) is 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium is O=S(=O)(c1ccc(Br)cc1)N1CC[NH+](C[C@H]2CCCCO2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
The InChIKey is QNCJSDRSNMFROI-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H23BrN2O3S/c17-14-4-6-16(7-5-14)23(20,21)19-10-8-18(9-11-19)13-15-3-1-2-12-22-15/h4-7,15H,1-3,8-13H2/p+1/t15-/m1/s1.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium has a molecular weight of 404.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium is sourced from PubChem (CID 8744750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).