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

C18H22BrN2O2S+ — CID 9025393

IUPAC1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
SMILESCc1ccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H21BrN2O2S/c1-15-5-7-16(8-6-15)14-20-9-11-21(12-10-20)24(22,23)18-4-2-3-17(19)13-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyFJFWKJWHJJJKMO-UHFFFAOYSA-O
MW410.36 g/mol
LogP1.85
Rot. Bonds4

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

1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium (PubChem CID 9025393) has the molecular formula C18H22BrN2O2S+ and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
PubChem CID9025393
Molecular FormulaC18H22BrN2O2S+
Molecular Weight410.36 g/mol
Exact Mass409.06
IUPAC Name1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
SMILESCc1ccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C18H21BrN2O2S/c1-15-5-7-16(8-6-15)14-20-9-11-21(12-10-20)24(22,23)18-4-2-3-17(19)13-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyFJFWKJWHJJJKMO-UHFFFAOYSA-O
XLogP1.85
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
1-(3-bromophenyl)sulfonyl-4,4-diethylpiperidine
CID 63421307
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium (CID 9025393) is 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium is Cc1ccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is FJFWKJWHJJJKMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O2S/c1-15-5-7-16(8-6-15)14-20-9-11-21(12-10-20)24(22,23)18-4-2-3-17(19)13-18/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium?
1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 410.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 9025393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).