1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one

C16H22F2N2O3S — CID 78780039

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H22F2N2O3S/c1-2-3-4-5-16(21)19-8-10-20(11-9-19)24(22,23)13-6-7-14(17)15(18)12-13/h6-7,12H,2-5,8-11H2,1H3
InChIKeyKCCLHTZRBPCJLS-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.38
Rot. Bonds6

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one (PubChem CID 78780039) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
PubChem CID78780039
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H22F2N2O3S/c1-2-3-4-5-16(21)19-8-10-20(11-9-19)24(22,23)13-6-7-14(17)15(18)12-13/h6-7,12H,2-5,8-11H2,1H3
InChIKeyKCCLHTZRBPCJLS-UHFFFAOYSA-N
XLogP2.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 46489797
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 87040560
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one (CID 78780039) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one?
The InChIKey is KCCLHTZRBPCJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c1-2-3-4-5-16(21)19-8-10-20(11-9-19)24(22,23)13-6-7-14(17)15(18)12-13/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one has a molecular weight of 360.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 78780039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).