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

C16H24BrN2O3S+ — CID 9289046

IUPAC1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
SMILESO=S(=O)(c1ccccc1Br)N1CC[NH+](C[C@H]2CCCCO2)CC1
InChIInChI=1S/C16H23BrN2O3S/c17-15-6-1-2-7-16(15)23(20,21)19-10-8-18(9-11-19)13-14-5-3-4-12-22-14/h1-2,6-7,14H,3-5,8-13H2/p+1/t14-/m1/s1
InChIKeyDQDUMDVJYULNAB-CQSZACIVSA-O
MW404.35 g/mol
LogP0.91
Rot. Bonds4

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

1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium (PubChem CID 9289046) has the molecular formula C16H24BrN2O3S+ and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
PubChem CID9289046
Molecular FormulaC16H24BrN2O3S+
Molecular Weight404.35 g/mol
Exact Mass403.07
IUPAC Name1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
SMILESO=S(=O)(c1ccccc1Br)N1CC[NH+](C[C@H]2CCCCO2)CC1
InChIInChI=1S/C16H23BrN2O3S/c17-15-6-1-2-7-16(15)23(20,21)19-10-8-18(9-11-19)13-14-5-3-4-12-22-14/h1-2,6-7,14H,3-5,8-13H2/p+1/t14-/m1/s1
InChIKeyDQDUMDVJYULNAB-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium (CID 9289046) is 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium is O=S(=O)(c1ccccc1Br)N1CC[NH+](C[C@H]2CCCCO2)CC1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
The InChIKey is DQDUMDVJYULNAB-CQSZACIVSA-O. The full InChI is InChI=1S/C16H23BrN2O3S/c17-15-6-1-2-7-16(15)23(20,21)19-10-8-18(9-11-19)13-14-5-3-4-12-22-14/h1-2,6-7,14H,3-5,8-13H2/p+1/t14-/m1/s1.
What are the key properties of 1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium?
1-(2-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-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium is sourced from PubChem (CID 9289046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).