1-benzylsulfonyl-4-(2-methylphenyl)piperazine

C18H22N2O2S — CID 6467596

IUPAC1-benzylsulfonyl-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-16-7-5-6-10-18(16)19-11-13-20(14-12-19)23(21,22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyLBWVREOTAAHOFB-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.65
Rot. Bonds4

About 1-benzylsulfonyl-4-(2-methylphenyl)piperazine

1-benzylsulfonyl-4-(2-methylphenyl)piperazine (PubChem CID 6467596) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-(2-methylphenyl)piperazine
PubChem CID6467596
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-benzylsulfonyl-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-16-7-5-6-10-18(16)19-11-13-20(14-12-19)23(21,22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3
InChIKeyLBWVREOTAAHOFB-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzylsulfonyl-4-(2-methylphenyl)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-(2,4-Dimethylphenyl)-4-piperidin-1-ylsulfonylpiperazine
CID 701237
1-Benzyl-4-phenylpiperazine
CID 511484
1-(4-Tert-butylbenzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 1041738
1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperazine
CID 45380179
N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738590
4-methyl-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 736064
1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 2078021
1-(Benzylsulfonyl)-4-phenylpiperazine
CID 871639
A-395N
CID 123132222
1-(4-Tert-butylbenzenesulfonyl)-4-(2-fluorophenyl)piperazine
CID 1277351
Arylsulfonylpiperazine, 29
CID 19684374

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-(2-methylphenyl)piperazine?
The IUPAC name of 1-benzylsulfonyl-4-(2-methylphenyl)piperazine (CID 6467596) is 1-benzylsulfonyl-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-(2-methylphenyl)piperazine?
The InChIKey is LBWVREOTAAHOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-16-7-5-6-10-18(16)19-11-13-20(14-12-19)23(21,22)15-17-8-3-2-4-9-17/h2-10H,11-15H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-(2-methylphenyl)piperazine?
1-benzylsulfonyl-4-(2-methylphenyl)piperazine has a molecular weight of 330.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-(2-methylphenyl)piperazine is sourced from PubChem (CID 6467596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).