3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one

C16H22FN3O3S — CID 42930236

IUPAC3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3S/c17-13-4-6-14(7-5-13)24(22,23)20-11-9-19(10-12-20)15-3-1-2-8-18-16(15)21/h4-7,15H,1-3,8-12H2,(H,18,21)
InChIKeyGLYMUXKJWRZSBU-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.80
Rot. Bonds3

About 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one

3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one (PubChem CID 42930236) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one
PubChem CID42930236
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FN3O3S/c17-13-4-6-14(7-5-13)24(22,23)20-11-9-19(10-12-20)15-3-1-2-8-18-16(15)21/h4-7,15H,1-3,8-12H2,(H,18,21)
InChIKeyGLYMUXKJWRZSBU-UHFFFAOYSA-N
XLogP0.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 167959357
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 6942192
(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
CID 2091886
3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
CID 17426374
(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one
CID 95778162
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91913089
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
1-(2-oxoazepan-3-yl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 18207382
(3aR,7aS)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-2-one
CID 52936856
1-(4-fluorophenyl)sulfonyl-4-piperidin-1-ium-4-ylpiperidine
CID 7175888
1-(4-fluorophenyl)sulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483648

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one (CID 42930236) is 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one?
The InChIKey is GLYMUXKJWRZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c17-13-4-6-14(7-5-13)24(22,23)20-11-9-19(10-12-20)15-3-1-2-8-18-16(15)21/h4-7,15H,1-3,8-12H2,(H,18,21).
What are the key properties of 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one?
3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one has a molecular weight of 355.44 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]azepan-2-one is sourced from PubChem (CID 42930236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).