N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine

C14H20FN3O4S — CID 56804320

IUPACN-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20FN3O4S/c1-23(21,22)10-9-17-7-5-11(6-8-17)16-13-4-2-3-12(15)14(13)18(19)20/h2-4,11,16H,5-10H2,1H3
InChIKeyYGSGIQOJKBUVCI-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.65
Rot. Bonds6

About N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine

N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 56804320) has the molecular formula C14H20FN3O4S and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID56804320
Molecular FormulaC14H20FN3O4S
Molecular Weight345.40 g/mol
Exact Mass345.12
IUPAC NameN-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20FN3O4S/c1-23(21,22)10-9-17-7-5-11(6-8-17)16-13-4-2-3-12(15)14(13)18(19)20/h2-4,11,16H,5-10H2,1H3
InChIKeyYGSGIQOJKBUVCI-UHFFFAOYSA-N
XLogP1.65
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (CID 56804320) is N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is CS(=O)(=O)CCN1CCC(Nc2cccc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is YGSGIQOJKBUVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4S/c1-23(21,22)10-9-17-7-5-11(6-8-17)16-13-4-2-3-12(15)14(13)18(19)20/h2-4,11,16H,5-10H2,1H3.
What are the key properties of N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine has a molecular weight of 345.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 56804320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).