1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium

C25H29N2O2S+ — CID 6960382

IUPAC1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
SMILESCCc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O2S/c1-2-21-13-15-24(16-14-21)30(28,29)27-19-17-26(18-20-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,2,17-20H2,1H3/p+1
InChIKeyFRZDEVPIEHKPKO-UHFFFAOYSA-O
MW421.59 g/mol
LogP2.93
Rot. Bonds6

About 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium

1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium (PubChem CID 6960382) has the molecular formula C25H29N2O2S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
PubChem CID6960382
Molecular FormulaC25H29N2O2S+
Molecular Weight421.59 g/mol
Exact Mass421.19
IUPAC Name1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
SMILESCCc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O2S/c1-2-21-13-15-24(16-14-21)30(28,29)27-19-17-26(18-20-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,2,17-20H2,1H3/p+1
InChIKeyFRZDEVPIEHKPKO-UHFFFAOYSA-O
XLogP2.93
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
CID 6964679
1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 2225845
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 6971223
N-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methyl]-2-phenylethanamine
CID 11315184
ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
CID 2077736
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-ethylphenyl)ethanone
CID 110366810

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium (CID 6960382) is 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium is CCc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is FRZDEVPIEHKPKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O2S/c1-2-21-13-15-24(16-14-21)30(28,29)27-19-17-26(18-20-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,2,17-20H2,1H3/p+1.
What are the key properties of 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium?
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 421.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 6960382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).