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

C14H18ClFN2O3S — CID 110817392

IUPAC1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H18ClFN2O3S/c1-2-3-14(19)17-6-8-18(9-7-17)22(20,21)13-10-11(15)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNPANRCUSPPMSMT-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.11
Rot. Bonds4

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

1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110817392) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110817392
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H18ClFN2O3S/c1-2-3-14(19)17-6-8-18(9-7-17)22(20,21)13-10-11(15)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3
InChIKeyNPANRCUSPPMSMT-UHFFFAOYSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 55363276
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817351
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817396
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110817392) is 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is NPANRCUSPPMSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c1-2-3-14(19)17-6-8-18(9-7-17)22(20,21)13-10-11(15)4-5-12(13)16/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 348.83 g/mol, XLogP of 2.11, 4 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]butan-1-one is sourced from PubChem (CID 110817392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).