1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine

C21H28N2O2S — CID 113076530

IUPAC1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C21H28N2O2S/c1-17-9-5-8-12-20(17)26(24,25)23-15-13-22(14-16-23)19-11-7-6-10-18(19)21(2,3)4/h5-12H,13-16H2,1-4H3
InChIKeyYLGMSELURBRMTC-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.80
Rot. Bonds3

About 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine

1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine (PubChem CID 113076530) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
PubChem CID113076530
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2ccccc2C(C)(C)C)CC1
InChIInChI=1S/C21H28N2O2S/c1-17-9-5-8-12-20(17)26(24,25)23-15-13-22(14-16-23)19-11-7-6-10-18(19)21(2,3)4/h5-12H,13-16H2,1-4H3
InChIKeyYLGMSELURBRMTC-UHFFFAOYSA-N
XLogP3.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine (CID 113076530) is 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine is Cc1ccccc1S(=O)(=O)N1CCN(c2ccccc2C(C)(C)C)CC1.
What is the InChIKey of 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine?
The InChIKey is YLGMSELURBRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-17-9-5-8-12-20(17)26(24,25)23-15-13-22(14-16-23)19-11-7-6-10-18(19)21(2,3)4/h5-12H,13-16H2,1-4H3.
What are the key properties of 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine?
1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine has a molecular weight of 372.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113076530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).