1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium

C19H25N2O2S+ — CID 4743473

IUPAC1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
SMILESCCc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H24N2O2S/c1-2-17-8-10-18(11-9-17)16-20-12-14-21(15-13-20)24(22,23)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3/p+1
InChIKeyPEFHQVFUEDFQCD-UHFFFAOYSA-O
MW345.49 g/mol
LogP1.34
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium

1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium (PubChem CID 4743473) has the molecular formula C19H25N2O2S+ and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
PubChem CID4743473
Molecular FormulaC19H25N2O2S+
Molecular Weight345.49 g/mol
Exact Mass345.16
IUPAC Name1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
SMILESCCc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H24N2O2S/c1-2-17-8-10-18(11-9-17)16-20-12-14-21(15-13-20)24(22,23)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3/p+1
InChIKeyPEFHQVFUEDFQCD-UHFFFAOYSA-O
XLogP1.34
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
CID 6960382
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 9025393
methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
CID 2193886
2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-ethylphenyl)ethanone
CID 110366810

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium (CID 4743473) is 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium is CCc1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium?
The InChIKey is PEFHQVFUEDFQCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O2S/c1-2-17-8-10-18(11-9-17)16-20-12-14-21(15-13-20)24(22,23)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3/p+1.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium?
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium has a molecular weight of 345.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 4743473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).