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

C14H23N2O2S+ — CID 6948505

IUPAC1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
SMILESCC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H22N2O2S/c1-3-13(2)15-9-11-16(12-10-15)19(17,18)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyJYZVPFFSZOGXED-ZDUSSCGKSA-O
MW283.42 g/mol
LogP0.37
Rot. Bonds4

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

1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium (PubChem CID 6948505) has the molecular formula C14H23N2O2S+ and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
PubChem CID6948505
Molecular FormulaC14H23N2O2S+
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
SMILESCC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H22N2O2S/c1-3-13(2)15-9-11-16(12-10-15)19(17,18)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/p+1/t13-/m0/s1
InChIKeyJYZVPFFSZOGXED-ZDUSSCGKSA-O
XLogP0.37
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 50.37
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
1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 6971223
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 7325620
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
CID 6960382
1-[(2S)-butan-2-yl]-4-methylsulfonylpiperazin-1-ium
CID 6944876
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium?
The IUPAC name of 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium (CID 6948505) is 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium is CC[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium?
The InChIKey is JYZVPFFSZOGXED-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H22N2O2S/c1-3-13(2)15-9-11-16(12-10-15)19(17,18)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium?
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium has a molecular weight of 283.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium is sourced from PubChem (CID 6948505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).