1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine

C13H19ClN2O2S — CID 47358354

IUPAC1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine
SMILESCC(c1cccc(Cl)c1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-11(12-4-3-5-13(14)10-12)15-6-8-16(9-7-15)19(2,17)18/h3-5,10-11H,6-9H2,1-2H3
InChIKeyRUBXSMBGGDIKEA-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.98
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine

1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine (PubChem CID 47358354) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine
PubChem CID47358354
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine
SMILESCC(c1cccc(Cl)c1)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19ClN2O2S/c1-11(12-4-3-5-13(14)10-12)15-6-8-16(9-7-15)19(2,17)18/h3-5,10-11H,6-9H2,1-2H3
InChIKeyRUBXSMBGGDIKEA-UHFFFAOYSA-N
XLogP1.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine (CID 47358354) is 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine is CC(c1cccc(Cl)c1)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine?
The InChIKey is RUBXSMBGGDIKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-11(12-4-3-5-13(14)10-12)15-6-8-16(9-7-15)19(2,17)18/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine?
1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine has a molecular weight of 302.83 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 47358354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).