1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine

C18H19FN2O5S — CID 9212946

IUPAC1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H19FN2O5S/c1-13-8-10-20(11-9-13)27(24,25)14-6-7-18(16(12-14)21(22)23)26-17-5-3-2-4-15(17)19/h2-7,12-13H,8-11H2,1H3
InChIKeyNEJDOYSGBUBTIU-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.95
Rot. Bonds5

About 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine

1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine (PubChem CID 9212946) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
PubChem CID9212946
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H19FN2O5S/c1-13-8-10-20(11-9-13)27(24,25)14-6-7-18(16(12-14)21(22)23)26-17-5-3-2-4-15(17)19/h2-7,12-13H,8-11H2,1H3
InChIKeyNEJDOYSGBUBTIU-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

2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1-(3-fluoro-4-nitrophenyl)sulfonylpiperidin-4-amine
CID 82855183
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine (CID 9212946) is 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(Oc3ccccc3F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
The InChIKey is NEJDOYSGBUBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-13-8-10-20(11-9-13)27(24,25)14-6-7-18(16(12-14)21(22)23)26-17-5-3-2-4-15(17)19/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine?
1-[4-(2-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-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 9212946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).