[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C16H16FN3O4S — CID 27163251

IUPAC[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H16FN3O4S/c17-14-3-1-2-4-15(14)25(23,24)20-11-9-18(10-12-20)16(21)13-5-7-19(22)8-6-13/h1-8H,9-12H2
InChIKeyDROHENRLQYXJKY-UHFFFAOYSA-N
MW365.39 g/mol
LogP0.61
Rot. Bonds3

About [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 27163251) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID27163251
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H16FN3O4S/c17-14-3-1-2-4-15(14)25(23,24)20-11-9-18(10-12-20)16(21)13-5-7-19(22)8-6-13/h1-8H,9-12H2
InChIKeyDROHENRLQYXJKY-UHFFFAOYSA-N
XLogP0.61
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
(2-chloro-4-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38120168
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 9239681
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 9086285
N-[2-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]benzamide
CID 32647585
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
(4-chloro-2-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16560830
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26814319
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 26757131
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 4807276

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 27163251) is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is O=C(c1cc[n+]([O-])cc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is DROHENRLQYXJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c17-14-3-1-2-4-15(14)25(23,24)20-11-9-18(10-12-20)16(21)13-5-7-19(22)8-6-13/h1-8H,9-12H2.
What are the key properties of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 365.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 27163251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).