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

C15H25N2O2S+ — CID 6944872

IUPAC1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H24N2O2S/c1-4-14(3)16-9-11-17(12-10-16)20(18,19)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyQRNNKEGSWLHGCA-AWEZNQCLSA-O
MW297.44 g/mol
LogP0.68
Rot. Bonds4

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

1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (PubChem CID 6944872) has the molecular formula C15H25N2O2S+ and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
PubChem CID6944872
Molecular FormulaC15H25N2O2S+
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Name1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H24N2O2S/c1-4-14(3)16-9-11-17(12-10-16)20(18,19)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyQRNNKEGSWLHGCA-AWEZNQCLSA-O
XLogP0.68
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111105694
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
CID 6944876
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (CID 6944872) is 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is CC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is QRNNKEGSWLHGCA-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H24N2O2S/c1-4-14(3)16-9-11-17(12-10-16)20(18,19)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 297.44 g/mol, XLogP of 0.68, 4 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-(4-methylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 6944872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).