(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone

C21H26N2O3S — CID 110365415

IUPAC(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-18-8-5-6-12-20(18)21(24)22-13-15-23(16-14-22)27(25,26)17-7-11-19-9-3-2-4-10-19/h2-6,8-10,12H,7,11,13-17H2,1H3
InChIKeyLQPVMLUOLUQVQL-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.72
Rot. Bonds6

About (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone

(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone (PubChem CID 110365415) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
PubChem CID110365415
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCN(S(=O)(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c1-18-8-5-6-12-20(18)21(24)22-13-15-23(16-14-22)27(25,26)17-7-11-19-9-3-2-4-10-19/h2-6,8-10,12H,7,11,13-17H2,1H3
InChIKeyLQPVMLUOLUQVQL-UHFFFAOYSA-N
XLogP2.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]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

(2-fluorophenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365284
[4-(3-phenylpropylsulfonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110364704
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365411
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365412
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
2-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397252
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
4-(3-phenylpropylsulfonyl)morpholine
CID 560201

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone (CID 110365415) is (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone is Cc1ccccc1C(=O)N1CCN(S(=O)(=O)CCCc2ccccc2)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is LQPVMLUOLUQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-18-8-5-6-12-20(18)21(24)22-13-15-23(16-14-22)27(25,26)17-7-11-19-9-3-2-4-10-19/h2-6,8-10,12H,7,11,13-17H2,1H3.
What are the key properties of (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone?
(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 386.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110365415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).