1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

C22H27F3N2O3S — CID 3548702

IUPAC1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cc1
InChIInChI=1S/C22H27F3N2O3S/c1-21(2,3)18-10-8-17(9-11-18)16-26-12-14-27(15-13-26)31(28,29)20-7-5-4-6-19(20)30-22(23,24)25/h4-11H,12-16H2,1-3H3
InChIKeyDTSYSEDYFXIHKR-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.39
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine

1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 3548702) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID3548702
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cc1
InChIInChI=1S/C22H27F3N2O3S/c1-21(2,3)18-10-8-17(9-11-18)16-26-12-14-27(15-13-26)31(28,29)20-7-5-4-6-19(20)30-22(23,24)25/h4-11H,12-16H2,1-3H3
InChIKeyDTSYSEDYFXIHKR-UHFFFAOYSA-N
XLogP4.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519
N-methyl-N-phenyl-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 3820684
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 55512284
1-[(4-tert-butylphenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 17349682
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]sulfonylquinoline
CID 23933018
2,6-dimethyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55601255
2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide
CID 70090778
3-piperidin-1-yl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122334805
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
1-[(S)-(4-methylphenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 92772886

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine (CID 3548702) is 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is DTSYSEDYFXIHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-21(2,3)18-10-8-17(9-11-18)16-26-12-14-27(15-13-26)31(28,29)20-7-5-4-6-19(20)30-22(23,24)25/h4-11H,12-16H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine?
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 456.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 3548702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).