[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone

C17H26N2O3S — CID 110313619

IUPAC[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC(C)(C)CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)13-18-8-10-19(11-9-18)16(20)14-6-5-7-15(12-14)23(4,21)22/h5-7,12H,8-11,13H2,1-4H3
InChIKeyOSWXPKLVRBAHNE-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.89
Rot. Bonds3

About [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone

[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 110313619) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID110313619
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCC(C)(C)CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)13-18-8-10-19(11-9-18)16(20)14-6-5-7-15(12-14)23(4,21)22/h5-7,12H,8-11,13H2,1-4H3
InChIKeyOSWXPKLVRBAHNE-UHFFFAOYSA-N
XLogP1.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone 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

(3-methylsulfonylphenyl)-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]methanone
CID 99831250
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 132970189
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 110619816
N-(3-fluorophenyl)-2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]acetamide
CID 9020337
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
(4-ethylpiperazin-1-yl)-[3-(2-hydroxypropan-2-yl)phenyl]methanone
CID 110486128

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 110313619) is [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone is CC(C)(C)CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is OSWXPKLVRBAHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)13-18-8-10-19(11-9-18)16(20)14-6-5-7-15(12-14)23(4,21)22/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 338.47 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 110313619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).