1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one

C15H21FN2O4S — CID 110817351

IUPAC1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1
InChIInChI=1S/C15H21FN2O4S/c1-3-4-15(19)17-7-9-18(10-8-17)23(20,21)14-11-12(16)5-6-13(14)22-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyJCNOCTJJTDRGOX-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.47
Rot. Bonds5

About 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one

1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 110817351) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID110817351
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1
InChIInChI=1S/C15H21FN2O4S/c1-3-4-15(19)17-7-9-18(10-8-17)23(20,21)14-11-12(16)5-6-13(14)22-2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyJCNOCTJJTDRGOX-UHFFFAOYSA-N
XLogP1.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818774
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817392
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
1-[4-(2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797287
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 41275105
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 30837391
1-[4-(2-methoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817376
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
1-(5-fluoro-2-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 17018156

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 110817351) is 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is JCNOCTJJTDRGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-3-4-15(19)17-7-9-18(10-8-17)23(20,21)14-11-12(16)5-6-13(14)22-2/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 344.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 110817351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).