(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone

C21H26N2O3S — CID 110365094

IUPAC(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-4-7-19(8-5-16)15-27(25,26)23-12-10-22(11-13-23)21(24)20-9-6-17(2)18(3)14-20/h4-9,14H,10-13,15H2,1-3H3
InChIKeyQIJTUBOFDYXEPH-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.90
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone

(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone (PubChem CID 110365094) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
PubChem CID110365094
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
SMILESCc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-4-7-19(8-5-16)15-27(25,26)23-12-10-22(11-13-23)21(24)20-9-6-17(2)18(3)14-20/h4-9,14H,10-13,15H2,1-3H3
InChIKeyQIJTUBOFDYXEPH-UHFFFAOYSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365749
4-[(4-methylphenyl)methylsulfonyl]-N-propylpiperazine-1-carboxamide
CID 110811156
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805305
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646082
(4-ethylpiperazin-1-yl)-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methanone
CID 28637058
(4-methylpiperazin-1-yl)-[4-(morpholin-4-ylsulfonylmethyl)phenyl]methanone
CID 46763499
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263
(4-benzylsulfonylpiperazin-1-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 17406284

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone (CID 110365094) is (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone is Cc1ccc(CS(=O)(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone?
The InChIKey is QIJTUBOFDYXEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-4-7-19(8-5-16)15-27(25,26)23-12-10-22(11-13-23)21(24)20-9-6-17(2)18(3)14-20/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone has a molecular weight of 386.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 110365094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).