1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine

C18H19FN2O5S — CID 9279486

IUPAC1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3cccc(F)c3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H19FN2O5S/c1-13-7-9-20(10-8-13)27(24,25)16-5-6-18(17(12-16)21(22)23)26-15-4-2-3-14(19)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeySSNMPHBODLCSMS-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.95
Rot. Bonds5

About 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine

1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine (PubChem CID 9279486) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
PubChem CID9279486
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3cccc(F)c3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H19FN2O5S/c1-13-7-9-20(10-8-13)27(24,25)16-5-6-18(17(12-16)21(22)23)26-15-4-2-3-14(19)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeySSNMPHBODLCSMS-UHFFFAOYSA-N
XLogP3.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
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-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
4-[4-(3-iodophenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 71903877
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine (CID 9279486) is 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Oc3cccc(F)c3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
The InChIKey is SSNMPHBODLCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-13-7-9-20(10-8-13)27(24,25)16-5-6-18(17(12-16)21(22)23)26-15-4-2-3-14(19)11-15/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine has a molecular weight of 394.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 9279486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).