1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine

C12H15ClF2N2O2S — CID 63397139

IUPAC1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C12H15ClF2N2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)10-1-2-11(14)12(15)9-10/h1-2,9H,3-8H2
InChIKeyDCTZLTFQIOTETP-UHFFFAOYSA-N
MW324.78 g/mol
LogP1.51
Rot. Bonds4

About 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine

1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine (PubChem CID 63397139) has the molecular formula C12H15ClF2N2O2S and a molecular weight of 324.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
PubChem CID63397139
Molecular FormulaC12H15ClF2N2O2S
Molecular Weight324.78 g/mol
Exact Mass324.05
IUPAC Name1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCCl)CC1
InChIInChI=1S/C12H15ClF2N2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)10-1-2-11(14)12(15)9-10/h1-2,9H,3-8H2
InChIKeyDCTZLTFQIOTETP-UHFFFAOYSA-N
XLogP1.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-4-[3-(4-fluorophenoxy)propyl]piperazine
CID 27634956
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
4-cyclopropylidene-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 121187202
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
1-(3,4-difluorophenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 17374335
1-(3,4-difluorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 17446186
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
6-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46677423
1-(3,4-difluorophenyl)sulfonyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine
CID 22208261
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
N,N-bis(2-cyanoethyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55437095

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine (CID 63397139) is 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine?
The InChIKey is DCTZLTFQIOTETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O2S/c13-3-4-16-5-7-17(8-6-16)20(18,19)10-1-2-11(14)12(15)9-10/h1-2,9H,3-8H2.
What are the key properties of 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine?
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine has a molecular weight of 324.78 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 63397139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).