1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine

C26H38N2O2S — CID 17349682

IUPAC1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c(C)c1C
InChIInChI=1S/C26H38N2O2S/c1-18-19(2)21(4)25(22(5)20(18)3)31(29,30)28-15-13-27(14-16-28)17-23-9-11-24(12-10-23)26(6,7)8/h9-12H,13-17H2,1-8H3
InChIKeyKTPGDSMVKKDBJS-UHFFFAOYSA-N
MW442.67 g/mol
LogP5.03
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine

1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine (PubChem CID 17349682) has the molecular formula C26H38N2O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
PubChem CID17349682
Molecular FormulaC26H38N2O2S
Molecular Weight442.67 g/mol
Exact Mass442.27
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c(C)c1C
InChIInChI=1S/C26H38N2O2S/c1-18-19(2)21(4)25(22(5)20(18)3)31(29,30)28-15-13-27(14-16-28)17-23-9-11-24(12-10-23)26(6,7)8/h9-12H,13-17H2,1-8H3
InChIKeyKTPGDSMVKKDBJS-UHFFFAOYSA-N
XLogP5.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 3847753
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 167886526
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine (CID 17349682) is 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)c(C)c1C.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine?
The InChIKey is KTPGDSMVKKDBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2S/c1-18-19(2)21(4)25(22(5)20(18)3)31(29,30)28-15-13-27(14-16-28)17-23-9-11-24(12-10-23)26(6,7)8/h9-12H,13-17H2,1-8H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine?
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine has a molecular weight of 442.67 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 17349682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).