[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone

C23H30N2O3S — CID 59822763

IUPAC[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCCc1c(C)cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3C)CC2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-6-21-17(3)13-19(14-18(21)4)24-9-11-25(12-10-24)23(26)22-15-20(29(5,27)28)8-7-16(22)2/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeyJIOCEHJOYKOTOS-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.54
Rot. Bonds4

About [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone

[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone (PubChem CID 59822763) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
PubChem CID59822763
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCCc1c(C)cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3C)CC2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-6-21-17(3)13-19(14-18(21)4)24-9-11-25(12-10-24)23(26)22-15-20(29(5,27)28)8-7-16(22)2/h7-8,13-15H,6,9-12H2,1-5H3
InChIKeyJIOCEHJOYKOTOS-UHFFFAOYSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226524
(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181515
[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 143289020
4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 120641426
2-methyl-1-[4-(2-methyl-5-methylsulfonylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55564286
(3-hydroxypyrrolidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 62918281
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
N-cyclohexyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxamide
CID 55558241
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
(2-methyl-5-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124591259
[5-[(4-chlorophenyl)methylsulfonyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 152814620

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
The IUPAC name of [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone (CID 59822763) is [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
The canonical SMILES for [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone is CCc1c(C)cc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3C)CC2)cc1C.
What is the InChIKey of [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
The InChIKey is JIOCEHJOYKOTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-6-21-17(3)13-19(14-18(21)4)24-9-11-25(12-10-24)23(26)22-15-20(29(5,27)28)8-7-16(22)2/h7-8,13-15H,6,9-12H2,1-5H3.
What are the key properties of [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone has a molecular weight of 414.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone is sourced from PubChem (CID 59822763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).