1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C13H16ClFN2O3S — CID 110817241

IUPAC1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C13H16ClFN2O3S/c1-2-13(18)16-5-7-17(8-6-16)21(19,20)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyDYPPBCSPYRKBGQ-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 110817241) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID110817241
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C13H16ClFN2O3S/c1-2-13(18)16-5-7-17(8-6-16)21(19,20)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyDYPPBCSPYRKBGQ-UHFFFAOYSA-N
XLogP1.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817392
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 55363276
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26381433
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
1-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 120705100
N-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 55702024
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
2-cyclohexyl-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38168445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 110817241) is 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is DYPPBCSPYRKBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-2-13(18)16-5-7-17(8-6-16)21(19,20)12-9-10(14)3-4-11(12)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 334.80 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 110817241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).