[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone

C18H21N3O3S — CID 110805305

IUPAC[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-15-5-7-16(8-6-15)14-25(23,24)21-12-10-20(11-13-21)18(22)17-4-2-3-9-19-17/h2-9H,10-14H2,1H3
InChIKeyMJEHLIOPVZDARF-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.68
Rot. Bonds4

About [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone

[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 110805305) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID110805305
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-15-5-7-16(8-6-15)14-25(23,24)21-12-10-20(11-13-21)18(22)17-4-2-3-9-19-17/h2-9H,10-14H2,1H3
InChIKeyMJEHLIOPVZDARF-UHFFFAOYSA-N
XLogP1.68
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone 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-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646082
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 55652947
[4-(2-cyclopropylpropylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 146149234
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365094
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
1-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46265556
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365411
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805343

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 110805305) is [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone is Cc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is MJEHLIOPVZDARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-15-5-7-16(8-6-15)14-25(23,24)21-12-10-20(11-13-21)18(22)17-4-2-3-9-19-17/h2-9H,10-14H2,1H3.
What are the key properties of [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 359.45 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110805305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).