5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine

C13H19N3O5S — CID 68871306

IUPAC5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESCCS(=O)(=O)c1cnc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5S/c1-2-22(19,20)11-7-12(16(17)18)13(15-9-11)14-8-10-3-5-21-6-4-10/h7,9-10H,2-6,8H2,1H3,(H,14,15)
InChIKeySQYSLIQGOVMADG-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.62
Rot. Bonds6

About 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine

5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine (PubChem CID 68871306) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
PubChem CID68871306
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESCCS(=O)(=O)c1cnc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5S/c1-2-22(19,20)11-7-12(16(17)18)13(15-9-11)14-8-10-3-5-21-6-4-10/h7,9-10H,2-6,8H2,1H3,(H,14,15)
InChIKeySQYSLIQGOVMADG-UHFFFAOYSA-N
XLogP1.62
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine (CID 68871306) is 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine is CCS(=O)(=O)c1cnc(NCC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
The InChIKey is SQYSLIQGOVMADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-2-22(19,20)11-7-12(16(17)18)13(15-9-11)14-8-10-3-5-21-6-4-10/h7,9-10H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine?
5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine has a molecular weight of 329.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 68871306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).