1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride

C21H29ClN2O2S — CID 71903213

IUPAC1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1C.Cl
InChIInChI=1S/C21H28N2O2S.ClH/c1-16-14-17(2)19(4)21(18(16)3)26(24,25)23-12-10-22(11-13-23)15-20-8-6-5-7-9-20;/h5-9,14H,10-13,15H2,1-4H3;1H
InChIKeyIMGUEHGTGLVLRM-UHFFFAOYSA-N
MW409.00 g/mol
LogP3.85
Rot. Bonds4

About 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride

1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride (PubChem CID 71903213) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
PubChem CID71903213
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1C.Cl
InChIInChI=1S/C21H28N2O2S.ClH/c1-16-14-17(2)19(4)21(18(16)3)26(24,25)23-12-10-22(11-13-23)15-20-8-6-5-7-9-20;/h5-9,14H,10-13,15H2,1-4H3;1H
InChIKeyIMGUEHGTGLVLRM-UHFFFAOYSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 16582156
1-[(4-fluorophenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 3847753
5-(4-benzylpiperazin-1-yl)sulfonyl-4-chloro-2-methylaniline
CID 134081763
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 38073776
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208424
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
1-benzyl-4-(1-benzyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 29382416
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride?
The IUPAC name of 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride (CID 71903213) is 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride?
The canonical SMILES for 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1C.Cl.
What is the InChIKey of 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride?
The InChIKey is IMGUEHGTGLVLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S.ClH/c1-16-14-17(2)19(4)21(18(16)3)26(24,25)23-12-10-22(11-13-23)15-20-8-6-5-7-9-20;/h5-9,14H,10-13,15H2,1-4H3;1H.
What are the key properties of 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride?
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride has a molecular weight of 409.00 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride is sourced from PubChem (CID 71903213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).