5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine

C13H19N3O4S — CID 79994162

IUPAC5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC(C)CC(N)C1
InChIInChI=1S/C13H19N3O4S/c1-9-6-11(14)8-15(7-9)21(19,20)13-10(2)4-3-5-12(13)16(17)18/h3-5,9,11H,6-8,14H2,1-2H3
InChIKeyWWGIRGGLAZMFLO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.26
Rot. Bonds3

About 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine

5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine (PubChem CID 79994162) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine.

Molecular Properties

Compound Name5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
PubChem CID79994162
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC(C)CC(N)C1
InChIInChI=1S/C13H19N3O4S/c1-9-6-11(14)8-15(7-9)21(19,20)13-10(2)4-3-5-12(13)16(17)18/h3-5,9,11H,6-8,14H2,1-2H3
InChIKeyWWGIRGGLAZMFLO-UHFFFAOYSA-N
XLogP1.26
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.26
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 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine?
The IUPAC name of 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine (CID 79994162) is 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine.
What is the SMILES notation for 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine?
The canonical SMILES for 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CC(C)CC(N)C1.
What is the InChIKey of 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine?
The InChIKey is WWGIRGGLAZMFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-6-11(14)8-15(7-9)21(19,20)13-10(2)4-3-5-12(13)16(17)18/h3-5,9,11H,6-8,14H2,1-2H3.
What are the key properties of 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine?
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine is sourced from PubChem (CID 79994162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).