1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine

C16H26N2O2S — CID 113074855

IUPAC1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H26N2O2S/c1-13-6-7-14(2)15(12-13)21(19,20)18-10-8-17(9-11-18)16(3,4)5/h6-7,12H,8-11H2,1-5H3
InChIKeySPQQLZXSLPWRFK-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.41
Rot. Bonds2

About 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine

1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 113074855) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
PubChem CID113074855
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H26N2O2S/c1-13-6-7-14(2)15(12-13)21(19,20)18-10-8-17(9-11-18)16(3,4)5/h6-7,12H,8-11H2,1-5H3
InChIKeySPQQLZXSLPWRFK-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
1-(2,4-dichlorophenyl)-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113080251

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine (CID 113074855) is 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C)(C)C)CC2)c1.
What is the InChIKey of 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is SPQQLZXSLPWRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-6-7-14(2)15(12-13)21(19,20)18-10-8-17(9-11-18)16(3,4)5/h6-7,12H,8-11H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine?
1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 310.46 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113074855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).