1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine

C15H23ClN2O2S — CID 63392530

IUPAC1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine
SMILESCCCS(=O)(=O)c1ccc(N2CCN(CCCl)CC2)cc1
InChIInChI=1S/C15H23ClN2O2S/c1-2-13-21(19,20)15-5-3-14(4-6-15)18-11-9-17(8-7-16)10-12-18/h3-6H,2,7-13H2,1H3
InChIKeyKTYQREANBNRUGK-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.23
Rot. Bonds6

About 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine

1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine (PubChem CID 63392530) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine
PubChem CID63392530
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine
SMILESCCCS(=O)(=O)c1ccc(N2CCN(CCCl)CC2)cc1
InChIInChI=1S/C15H23ClN2O2S/c1-2-13-21(19,20)15-5-3-14(4-6-15)18-11-9-17(8-7-16)10-12-18/h3-6H,2,7-13H2,1H3
InChIKeyKTYQREANBNRUGK-UHFFFAOYSA-N
XLogP2.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine (CID 63392530) is 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine is CCCS(=O)(=O)c1ccc(N2CCN(CCCl)CC2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine?
The InChIKey is KTYQREANBNRUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-2-13-21(19,20)15-5-3-14(4-6-15)18-11-9-17(8-7-16)10-12-18/h3-6H,2,7-13H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine?
1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine has a molecular weight of 330.88 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(4-propylsulfonylphenyl)piperazine is sourced from PubChem (CID 63392530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).