1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium

C9H21N2O2S+ — CID 6944876

IUPAC1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
SMILESCC[C@H](C)[NH+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N2O2S/c1-4-9(2)10-5-7-11(8-6-10)14(3,12)13/h9H,4-8H2,1-3H3/p+1/t9-/m0/s1
InChIKeyRJKCMWMQJFIGAI-VIFPVBQESA-O
MW221.35 g/mol
LogP-1.05
Rot. Bonds3

About 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium

1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium (PubChem CID 6944876) has the molecular formula C9H21N2O2S+ and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
PubChem CID6944876
Molecular FormulaC9H21N2O2S+
Molecular Weight221.35 g/mol
Exact Mass221.13
IUPAC Name1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
SMILESCC[C@H](C)[NH+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H20N2O2S/c1-4-9(2)10-5-7-11(8-6-10)14(3,12)13/h9H,4-8H2,1-3H3/p+1/t9-/m0/s1
InChIKeyRJKCMWMQJFIGAI-VIFPVBQESA-O
XLogP-1.05
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
2-(4-methylsulfonylpiperazin-1-yl)butan-1-ol
CID 111466276
1-(1-methylsulfonylpiperidin-4-yl)ethanamine
CID 63596040
1-[(1-methylsulfonylpiperidin-4-yl)amino]butan-2-ol
CID 60887095
N,2-dimethyl-N-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 68817577
N-methyl-2-(4-methylsulfonylpiperazin-1-yl)butan-1-amine
CID 63005080
2-(2-methylpentan-3-yl)-8-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 134590774
4-methylsulfonyl-N-pentan-3-ylpiperazine-1-carboxamide
CID 108888440
1-ethyl-1-methyl-4-methylsulfonylpiperazin-1-ium
CID 123720557
1-methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium
CID 21029931
1-methylsulfonyl-4-[2-methylsulfonyl-2-[1-methylsulfonyl-2-(4-methylsulfonylpiperazin-1-yl)ethoxy]ethyl]piperazine
CID 174658352
[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51128361

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium (CID 6944876) is 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium is CC[C@H](C)[NH+]1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium?
The InChIKey is RJKCMWMQJFIGAI-VIFPVBQESA-O. The full InChI is InChI=1S/C9H20N2O2S/c1-4-9(2)10-5-7-11(8-6-10)14(3,12)13/h9H,4-8H2,1-3H3/p+1/t9-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium?
1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium has a molecular weight of 221.35 g/mol, XLogP of -1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium is sourced from PubChem (CID 6944876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).