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

C13H18FN3O4S — CID 120779606

IUPAC1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C13H18FN3O4S/c1-13(2)8-16(7-6-11(13)15)22(20,21)12-9(14)4-3-5-10(12)17(18)19/h3-5,11H,6-8,15H2,1-2H3
InChIKeyILWCOAXKGLATBE-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.48
Rot. Bonds3

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

1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine (PubChem CID 120779606) has the molecular formula C13H18FN3O4S and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
PubChem CID120779606
Molecular FormulaC13H18FN3O4S
Molecular Weight331.37 g/mol
Exact Mass331.10
IUPAC Name1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
SMILESCC1(C)CN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C13H18FN3O4S/c1-13(2)8-16(7-6-11(13)15)22(20,21)12-9(14)4-3-5-10(12)17(18)19/h3-5,11H,6-8,15H2,1-2H3
InChIKeyILWCOAXKGLATBE-UHFFFAOYSA-N
XLogP1.48
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine (CID 120779606) is 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine is CC1(C)CN(S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])CCC1N.
What is the InChIKey of 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The InChIKey is ILWCOAXKGLATBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4S/c1-13(2)8-16(7-6-11(13)15)22(20,21)12-9(14)4-3-5-10(12)17(18)19/h3-5,11H,6-8,15H2,1-2H3.
What are the key properties of 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine?
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine has a molecular weight of 331.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120779606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).