[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone

C20H31N3O3S — CID 120740951

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)C2CCCN(S(=O)(=O)CC)C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-3-16-7-9-17(10-8-16)19-14-21-11-13-23(19)20(24)18-6-5-12-22(15-18)27(25,26)4-2/h7-10,18-19,21H,3-6,11-15H2,1-2H3
InChIKeyVHDGMHJMISGADD-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.78
Rot. Bonds5

About [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone

[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone (PubChem CID 120740951) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
PubChem CID120740951
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone
SMILESCCc1ccc(C2CNCCN2C(=O)C2CCCN(S(=O)(=O)CC)C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-3-16-7-9-17(10-8-16)19-14-21-11-13-23(19)20(24)18-6-5-12-22(15-18)27(25,26)4-2/h7-10,18-19,21H,3-6,11-15H2,1-2H3
InChIKeyVHDGMHJMISGADD-UHFFFAOYSA-N
XLogP1.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
CID 120741701
cyclohexyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740582
1-[3-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120740910
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidine-1-sulfonamide;hydrochloride
CID 120740686
1-[3-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 120740649
[2-(4-ethylphenyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 120741621
1-[4-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 120741677
[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone
CID 120741561
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120741572
2-cyclopentylsulfonyl-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone
CID 120740036
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-methylsulfonylethanone
CID 120741179
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone (CID 120740951) is [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone is CCc1ccc(C2CNCCN2C(=O)C2CCCN(S(=O)(=O)CC)C2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
The InChIKey is VHDGMHJMISGADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-16-7-9-17(10-8-16)19-14-21-11-13-23(19)20(24)18-6-5-12-22(15-18)27(25,26)4-2/h7-10,18-19,21H,3-6,11-15H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone?
[2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone has a molecular weight of 393.55 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(1-ethylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 120740951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).