1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine

C12H16FN3O4S — CID 82844867

IUPAC1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H16FN3O4S/c1-8-6-14-7-9(2)15(8)21(19,20)10-3-4-12(16(17)18)11(13)5-10/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyXDXOGOBSXKOJCE-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.10
Rot. Bonds3

About 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine

1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine (PubChem CID 82844867) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine.

Molecular Properties

Compound Name1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
PubChem CID82844867
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCC1CNCC(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H16FN3O4S/c1-8-6-14-7-9(2)15(8)21(19,20)10-3-4-12(16(17)18)11(13)5-10/h3-5,8-9,14H,6-7H2,1-2H3
InChIKeyXDXOGOBSXKOJCE-UHFFFAOYSA-N
XLogP1.10
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
1-(3,4-difluorophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63910406
1-(4-bromo-3-fluorophenyl)sulfonyl-2,6-dimethylpiperazine
CID 107650120
N-(azetidin-3-yl)-3-fluoro-N-methyl-4-nitrobenzenesulfonamide
CID 82854148
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-(3-fluoro-4-nitrophenyl)sulfonylimidazolidin-2-one
CID 82844512
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
1-(3-fluoro-4-methyl-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 120708067
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
CID 82854286
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
The IUPAC name of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine (CID 82844867) is 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine.
What is the SMILES notation for 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
The canonical SMILES for 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine is CC1CNCC(C)N1S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
The InChIKey is XDXOGOBSXKOJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-8-6-14-7-9(2)15(8)21(19,20)10-3-4-12(16(17)18)11(13)5-10/h3-5,8-9,14H,6-7H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine?
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine has a molecular weight of 317.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperazine is sourced from PubChem (CID 82844867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).