1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium

C18H22ClN2O2S+ — CID 4755642

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
SMILESCc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C18H21ClN2O2S/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)24(22,23)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyRDUCNNLGYRDMNP-UHFFFAOYSA-O
MW365.91 g/mol
LogP1.74
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium

1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium (PubChem CID 4755642) has the molecular formula C18H22ClN2O2S+ and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
PubChem CID4755642
Molecular FormulaC18H22ClN2O2S+
Molecular Weight365.91 g/mol
Exact Mass365.11
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
SMILESCc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C18H21ClN2O2S/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)24(22,23)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyRDUCNNLGYRDMNP-UHFFFAOYSA-O
XLogP1.74
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(3,4-diethoxyphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 9188656
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium (CID 4755642) is 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium is Cc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is RDUCNNLGYRDMNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O2S/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)24(22,23)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium?
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 365.91 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 4755642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).