1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine

C16H23BrN2O3S — CID 9289045

IUPAC1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
SMILESO=S(=O)(c1ccccc1Br)N1CCN(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/t14-/m0/s1
InChIKeyDQDUMDVJYULNAB-AWEZNQCLSA-N
MW403.34 g/mol
LogP2.32
Rot. Bonds4

About 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine

1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine (PubChem CID 9289045) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
PubChem CID9289045
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
SMILESO=S(=O)(c1ccccc1Br)N1CCN(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/t14-/m0/s1
InChIKeyDQDUMDVJYULNAB-AWEZNQCLSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)sulfonyl-4-[[(2R)-oxan-2-yl]methyl]piperazin-4-ium
CID 9289046
1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
CID 60639718
1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124796196
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
N,N-dimethyl-4-(oxan-2-ylmethyl)piperazine-1-sulfonamide
CID 51077626
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
CID 47034057
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337141
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine (CID 9289045) is 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine is O=S(=O)(c1ccccc1Br)N1CCN(C[C@@H]2CCCCO2)CC1.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine?
The InChIKey is DQDUMDVJYULNAB-AWEZNQCLSA-N. 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/t14-/m0/s1.
What are the key properties of 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine?
1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine has a molecular weight of 403.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine is sourced from PubChem (CID 9289045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).