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

C24H27N2O2S2+ — CID 2225845

IUPAC1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium
SMILESCSc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N2O2S2/c1-29-22-12-14-23(15-13-22)30(27,28)26-18-16-25(17-19-26)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3/p+1
InChIKeyZMTKYPLYXWEOOZ-UHFFFAOYSA-O
MW439.63 g/mol
LogP3.09
Rot. Bonds6

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

1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium (PubChem CID 2225845) has the molecular formula C24H27N2O2S2+ and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium
PubChem CID2225845
Molecular FormulaC24H27N2O2S2+
Molecular Weight439.63 g/mol
Exact Mass439.15
IUPAC Name1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium
SMILESCSc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N2O2S2/c1-29-22-12-14-23(15-13-22)30(27,28)26-18-16-25(17-19-26)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3/p+1
InChIKeyZMTKYPLYXWEOOZ-UHFFFAOYSA-O
XLogP3.09
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
CID 6964679
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
CID 6960382
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
1-(4-fluorophenyl)sulfonyl-4-(2-methylsulfanylphenyl)piperazine
CID 3756255
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium (CID 2225845) is 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium is CSc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is ZMTKYPLYXWEOOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O2S2/c1-29-22-12-14-23(15-13-22)30(27,28)26-18-16-25(17-19-26)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3/p+1.
What are the key properties of 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium?
1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 439.63 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 2225845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).