[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone

C17H22N4O3S — CID 132970189

IUPAC[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCn1cncc1CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H22N4O3S/c1-19-13-18-11-15(19)12-20-6-8-21(9-7-20)17(22)14-4-3-5-16(10-14)25(2,23)24/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyRTNIMJAXHHRCTR-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.78
Rot. Bonds4

About [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone

[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 132970189) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID132970189
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCn1cncc1CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C17H22N4O3S/c1-19-13-18-11-15(19)12-20-6-8-21(9-7-20)17(22)14-4-3-5-16(10-14)25(2,23)24/h3-5,10-11,13H,6-9,12H2,1-2H3
InChIKeyRTNIMJAXHHRCTR-UHFFFAOYSA-N
XLogP0.78
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3-methylimidazol-4-yl)methyl]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

[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 110313619
(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
3-(diethylamino)-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]propan-1-one
CID 110619816
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
N-(3-fluorophenyl)-2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]acetamide
CID 9020337
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
N-methoxy-N-methyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226742
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone (CID 132970189) is [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone is Cn1cncc1CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is RTNIMJAXHHRCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-19-13-18-11-15(19)12-20-6-8-21(9-7-20)17(22)14-4-3-5-16(10-14)25(2,23)24/h3-5,10-11,13H,6-9,12H2,1-2H3.
What are the key properties of [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone?
[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 362.46 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 132970189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).