1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine

C21H28N2O2S — CID 17349681

IUPAC1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-21(2,3)19-11-9-18(10-12-19)17-22-13-15-23(16-14-22)26(24,25)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3
InChIKeyLKPQWOLRDPGXOY-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.49
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine

1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine (PubChem CID 17349681) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
PubChem CID17349681
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-21(2,3)19-11-9-18(10-12-19)17-22-13-15-23(16-14-22)26(24,25)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3
InChIKeyLKPQWOLRDPGXOY-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 43921349

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine (CID 17349681) is 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine?
The InChIKey is LKPQWOLRDPGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-21(2,3)19-11-9-18(10-12-19)17-22-13-15-23(16-14-22)26(24,25)20-7-5-4-6-8-20/h4-12H,13-17H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine?
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine has a molecular weight of 372.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine is sourced from PubChem (CID 17349681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).