1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium

C18H22ClN2O2S+ — CID 4755596

IUPAC1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H21ClN2O2S/c1-15-2-8-18(9-3-15)24(22,23)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h2-9H,10-14H2,1H3/p+1
InChIKeyLGROXRPZBHHOPD-UHFFFAOYSA-O
MW365.91 g/mol
LogP1.74
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium

1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (PubChem CID 4755596) has the molecular formula C18H22ClN2O2S+ and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
PubChem CID4755596
Molecular FormulaC18H22ClN2O2S+
Molecular Weight365.91 g/mol
Exact Mass365.11
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C18H21ClN2O2S/c1-15-2-8-18(9-3-15)24(22,23)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h2-9H,10-14H2,1H3/p+1
InChIKeyLGROXRPZBHHOPD-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-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 9025393
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
(3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188882
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium (CID 4755596) is 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is LGROXRPZBHHOPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O2S/c1-15-2-8-18(9-3-15)24(22,23)21-12-10-20(11-13-21)14-16-4-6-17(19)7-5-16/h2-9H,10-14H2,1H3/p+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium?
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-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)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4755596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).