6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one

C16H22ClFN2O3S — CID 22719721

IUPAC6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one
SMILESO=C(CCCCCl)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22ClFN2O3S/c17-8-2-1-3-16(21)13-24(22,23)20-11-9-19(10-12-20)15-6-4-14(18)5-7-15/h4-7H,1-3,8-13H2
InChIKeyNNCIJFTVWXKRRK-UHFFFAOYSA-N
MW376.88 g/mol
LogP2.26
Rot. Bonds8

About 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one

6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one (PubChem CID 22719721) has the molecular formula C16H22ClFN2O3S and a molecular weight of 376.88 g/mol. Its IUPAC name is 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one.

Molecular Properties

Compound Name6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one
PubChem CID22719721
Molecular FormulaC16H22ClFN2O3S
Molecular Weight376.88 g/mol
Exact Mass376.10
IUPAC Name6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one
SMILESO=C(CCCCCl)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22ClFN2O3S/c17-8-2-1-3-16(21)13-24(22,23)20-11-9-19(10-12-20)15-6-4-14(18)5-7-15/h4-7H,1-3,8-13H2
InChIKeyNNCIJFTVWXKRRK-UHFFFAOYSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one?
The IUPAC name of 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one (CID 22719721) is 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one.
What is the SMILES notation for 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one?
The canonical SMILES for 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one is O=C(CCCCCl)CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one?
The InChIKey is NNCIJFTVWXKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O3S/c17-8-2-1-3-16(21)13-24(22,23)20-11-9-19(10-12-20)15-6-4-14(18)5-7-15/h4-7H,1-3,8-13H2.
What are the key properties of 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one?
6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one has a molecular weight of 376.88 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylhexan-2-one is sourced from PubChem (CID 22719721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).