1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C12H15ClFN3O3S — CID 43257626

IUPAC1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C12H15ClFN3O3S/c1-8(18)16-2-4-17(5-3-16)21(19,20)11-7-9(15)6-10(13)12(11)14/h6-7H,2-5,15H2,1H3
InChIKeyQPJQBEAYFJAUKH-UHFFFAOYSA-N
MW335.79 g/mol
LogP0.91
Rot. Bonds2

About 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 43257626) has the molecular formula C12H15ClFN3O3S and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID43257626
Molecular FormulaC12H15ClFN3O3S
Molecular Weight335.79 g/mol
Exact Mass335.05
IUPAC Name1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C12H15ClFN3O3S/c1-8(18)16-2-4-17(5-3-16)21(19,20)11-7-9(15)6-10(13)12(11)14/h6-7H,2-5,15H2,1H3
InChIKeyQPJQBEAYFJAUKH-UHFFFAOYSA-N
XLogP0.91
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 43257626) is 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1.
What is the InChIKey of 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is QPJQBEAYFJAUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O3S/c1-8(18)16-2-4-17(5-3-16)21(19,20)11-7-9(15)6-10(13)12(11)14/h6-7H,2-5,15H2,1H3.
What are the key properties of 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 335.79 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 43257626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).