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

C15H22N2O3S — CID 94448657

IUPAC(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-13-3-5-14(6-4-13)15(18)17-9-7-16(8-10-17)11-12-21(2,19)20/h3-6H,7-12H2,1-2H3
InChIKeyWPMRKDFJQZAQIE-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.80
Rot. Bonds4

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

(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 94448657) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID94448657
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H22N2O3S/c1-13-3-5-14(6-4-13)15(18)17-9-7-16(8-10-17)11-12-21(2,19)20/h3-6H,7-12H2,1-2H3
InChIKeyWPMRKDFJQZAQIE-UHFFFAOYSA-N
XLogP0.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134713853
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 47314564
[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56572164
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322926
[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 112790428
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 94448657) is (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is WPMRKDFJQZAQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-13-3-5-14(6-4-13)15(18)17-9-7-16(8-10-17)11-12-21(2,19)20/h3-6H,7-12H2,1-2H3.
What are the key properties of (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 310.42 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 94448657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).