4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine

C18H21BrN2O2S — CID 3393919

IUPAC4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2C)c1
InChIInChI=1S/C18H21BrN2O2S/c1-14-5-3-7-17(11-14)21-10-9-20(13-15(21)2)24(22,23)18-8-4-6-16(19)12-18/h3-8,11-12,15H,9-10,13H2,1-2H3
InChIKeyFBCKOQOWOVMSMY-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.66
Rot. Bonds3

About 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine

4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine (PubChem CID 3393919) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
PubChem CID3393919
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2C)c1
InChIInChI=1S/C18H21BrN2O2S/c1-14-5-3-7-17(11-14)21-10-9-20(13-15(21)2)24(22,23)18-8-4-6-16(19)12-18/h3-8,11-12,15H,9-10,13H2,1-2H3
InChIKeyFBCKOQOWOVMSMY-UHFFFAOYSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
1,4-dimethyl-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylquinoxaline-2,3-dione
CID 3244269
4-(2-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 23741901
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227
2-methyl-1-(3-methylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 4538990
1,2,6-trimethyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110662414
3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid
CID 4286746
6-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 4071561
2-methyl-4-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1,3-oxazole
CID 92505236
1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 100891566
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine?
The IUPAC name of 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine (CID 3393919) is 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine.
What is the SMILES notation for 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine?
The canonical SMILES for 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine is Cc1cccc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2C)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine?
The InChIKey is FBCKOQOWOVMSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-14-5-3-7-17(11-14)21-10-9-20(13-15(21)2)24(22,23)18-8-4-6-16(19)12-18/h3-8,11-12,15H,9-10,13H2,1-2H3.
What are the key properties of 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine?
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine has a molecular weight of 409.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine is sourced from PubChem (CID 3393919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).