1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine

C16H25ClN2O2S — CID 71988832

IUPAC1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C16H25ClN2O2S/c1-14(15-4-6-16(17)7-5-15)19-11-9-18(10-12-19)8-3-13-22(2,20)21/h4-7,14H,3,8-13H2,1-2H3
InChIKeyMUKMRZNKVFDBLS-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.45
Rot. Bonds6

About 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine

1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine (PubChem CID 71988832) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine
PubChem CID71988832
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCCS(C)(=O)=O)CC1
InChIInChI=1S/C16H25ClN2O2S/c1-14(15-4-6-16(17)7-5-15)19-11-9-18(10-12-19)8-3-13-22(2,20)21/h4-7,14H,3,8-13H2,1-2H3
InChIKeyMUKMRZNKVFDBLS-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine (CID 71988832) is 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine is CC(c1ccc(Cl)cc1)N1CCN(CCCS(C)(=O)=O)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine?
The InChIKey is MUKMRZNKVFDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-14(15-4-6-16(17)7-5-15)19-11-9-18(10-12-19)8-3-13-22(2,20)21/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine?
1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine has a molecular weight of 344.91 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine is sourced from PubChem (CID 71988832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).