(4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C22H28N2O4S — CID 24979628

IUPAC(4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)18-8-10-19(11-9-18)28-21(25)17-6-5-7-20(16-17)29(26,27)24-14-12-23(4)13-15-24/h5-11,16H,12-15H2,1-4H3
InChIKeyCJAWOSYXCJAIKK-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.14
Rot. Bonds4

About (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24979628) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24979628
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)18-8-10-19(11-9-18)28-21(25)17-6-5-7-20(16-17)29(26,27)24-14-12-23(4)13-15-24/h5-11,16H,12-15H2,1-4H3
InChIKeyCJAWOSYXCJAIKK-UHFFFAOYSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24979628) is (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(C(C)(C)C)cc3)c2)CC1.
What is the InChIKey of (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is CJAWOSYXCJAIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,3)18-8-10-19(11-9-18)28-21(25)17-6-5-7-20(16-17)29(26,27)24-14-12-23(4)13-15-24/h5-11,16H,12-15H2,1-4H3.
What are the key properties of (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 416.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24979628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).