4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide

C15H20FN3O4S — CID 133487540

IUPAC4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(N2CCC(N3CCS(=O)(=O)CC3)CC2)c(F)c1
InChIInChI=1S/C15H20FN3O4S/c16-14-11-13(19(20)21)1-2-15(14)18-5-3-12(4-6-18)17-7-9-24(22,23)10-8-17/h1-2,11-12H,3-10H2
InChIKeyZJFJJTAUENBKIC-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.43
Rot. Bonds3

About 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 133487540) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID133487540
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(N2CCC(N3CCS(=O)(=O)CC3)CC2)c(F)c1
InChIInChI=1S/C15H20FN3O4S/c16-14-11-13(19(20)21)1-2-15(14)18-5-3-12(4-6-18)17-7-9-24(22,23)10-8-17/h1-2,11-12H,3-10H2
InChIKeyZJFJJTAUENBKIC-UHFFFAOYSA-N
XLogP1.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
benzyl N-[1-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]piperidin-4-yl]carbamate
CID 172590969
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 133487540) is 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide is O=[N+]([O-])c1ccc(N2CCC(N3CCS(=O)(=O)CC3)CC2)c(F)c1.
What is the InChIKey of 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is ZJFJJTAUENBKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c16-14-11-13(19(20)21)1-2-15(14)18-5-3-12(4-6-18)17-7-9-24(22,23)10-8-17/h1-2,11-12H,3-10H2.
What are the key properties of 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 357.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 133487540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).