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

C20H27N2O2S+ — CID 6971223

IUPAC1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
SMILESC[C@@H](CCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H26N2O2S/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)25(23,24)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+1/t18-/m0/s1
InChIKeyXRZYJEGZRBPKHL-SFHVURJKSA-O
MW359.51 g/mol
LogP1.60
Rot. Bonds6

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

1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium (PubChem CID 6971223) has the molecular formula C20H27N2O2S+ and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
PubChem CID6971223
Molecular FormulaC20H27N2O2S+
Molecular Weight359.51 g/mol
Exact Mass359.18
IUPAC Name1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
SMILESC[C@@H](CCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H26N2O2S/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)25(23,24)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+1/t18-/m0/s1
InChIKeyXRZYJEGZRBPKHL-SFHVURJKSA-O
XLogP1.60
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 7325620
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
The IUPAC name of 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium (CID 6971223) is 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium is C[C@@H](CCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
The InChIKey is XRZYJEGZRBPKHL-SFHVURJKSA-O. The full InChI is InChI=1S/C20H26N2O2S/c1-18(12-13-19-8-4-2-5-9-19)21-14-16-22(17-15-21)25(23,24)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium has a molecular weight of 359.51 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium is sourced from PubChem (CID 6971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).