4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

C22H30N2O3S — CID 3101522

IUPAC4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)cc1
InChIInChI=1S/C22H30N2O3S/c1-17-5-8-20(9-6-17)28(26,27)24-13-11-23(12-14-24)16-18-15-19(22(2,3)4)7-10-21(18)25/h5-10,15,25H,11-14,16H2,1-4H3
InChIKeyYUXCLQGAPIMKBS-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.50
Rot. Bonds4

About 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol

4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (PubChem CID 3101522) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
PubChem CID3101522
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)cc1
InChIInChI=1S/C22H30N2O3S/c1-17-5-8-20(9-6-17)28(26,27)24-13-11-23(12-14-24)16-18-15-19(22(2,3)4)7-10-21(18)25/h5-10,15,25H,11-14,16H2,1-4H3
InChIKeyYUXCLQGAPIMKBS-UHFFFAOYSA-N
XLogP3.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
CID 27073706
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-2-one
CID 110709795
7-hydroxy-8-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 32732088
1-(4-methylphenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17366251
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
N-(tert-butylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2698072
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol (CID 3101522) is 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)cc1.
What is the InChIKey of 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
The InChIKey is YUXCLQGAPIMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-17-5-8-20(9-6-17)28(26,27)24-13-11-23(12-14-24)16-18-15-19(22(2,3)4)7-10-21(18)25/h5-10,15,25H,11-14,16H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol?
4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol has a molecular weight of 402.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 3101522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).