1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine

C17H28N2O2S — CID 110290772

IUPAC1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccccc1CS(=O)(=O)N1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O2S/c1-15-7-5-6-8-16(15)13-22(20,21)19-11-9-18(10-12-19)14-17(2,3)4/h5-8H,9-14H2,1-4H3
InChIKeyFCNGHTZOUOVIQP-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.49
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine

1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine (PubChem CID 110290772) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
PubChem CID110290772
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
SMILESCc1ccccc1CS(=O)(=O)N1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C17H28N2O2S/c1-15-7-5-6-8-16(15)13-22(20,21)19-11-9-18(10-12-19)14-17(2,3)4/h5-8H,9-14H2,1-4H3
InChIKeyFCNGHTZOUOVIQP-UHFFFAOYSA-N
XLogP2.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine 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-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
1-(2,2-dimethylpropyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 110290792
N,N-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819070
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
CID 42368618
(2-chlorophenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365481
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
4-[(2-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637840
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
2-(2-methylphenyl)-2-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110349752
2-methyl-4-[(2-methylphenyl)methylsulfonyl]-1-phenylpiperazine
CID 110658075

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine (CID 110290772) is 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine is Cc1ccccc1CS(=O)(=O)N1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine?
The InChIKey is FCNGHTZOUOVIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-15-7-5-6-8-16(15)13-22(20,21)19-11-9-18(10-12-19)14-17(2,3)4/h5-8H,9-14H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine?
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine has a molecular weight of 324.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 110290772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).