4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol

C20H28N2O3S2 — CID 4882221

IUPAC4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(C(C)(C)C)cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1O
InChIInChI=1S/C20H28N2O3S2/c1-15-12-17(20(2,3)4)13-16(19(15)23)14-21-7-9-22(10-8-21)27(24,25)18-6-5-11-26-18/h5-6,11-13,23H,7-10,14H2,1-4H3
InChIKeyUGZORDXEBRIXPQ-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.57
Rot. Bonds4

About 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol

4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol (PubChem CID 4882221) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol
PubChem CID4882221
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC Name4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol
SMILESCc1cc(C(C)(C)C)cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1O
InChIInChI=1S/C20H28N2O3S2/c1-15-12-17(20(2,3)4)13-16(19(15)23)14-21-7-9-22(10-8-21)27(24,25)18-6-5-11-26-18/h5-6,11-13,23H,7-10,14H2,1-4H3
InChIKeyUGZORDXEBRIXPQ-UHFFFAOYSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol (CID 4882221) is 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol is Cc1cc(C(C)(C)C)cc(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
The InChIKey is UGZORDXEBRIXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-15-12-17(20(2,3)4)13-16(19(15)23)14-21-7-9-22(10-8-21)27(24,25)18-6-5-11-26-18/h5-6,11-13,23H,7-10,14H2,1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol?
4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol has a molecular weight of 408.59 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 4882221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).