5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide

C11H16N4O4S2 — CID 80745239

IUPAC5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NC2CN3CCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4S2/c12-11-9(15(16)17)5-10(20-11)21(18,19)13-8-6-14-3-1-7(8)2-4-14/h5,7-8,13H,1-4,6,12H2
InChIKeyYUDAZNKBBBBYNA-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.61
Rot. Bonds4

About 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80745239) has the molecular formula C11H16N4O4S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80745239
Molecular FormulaC11H16N4O4S2
Molecular Weight332.41 g/mol
Exact Mass332.06
IUPAC Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide
SMILESNc1sc(S(=O)(=O)NC2CN3CCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4S2/c12-11-9(15(16)17)5-10(20-11)21(18,19)13-8-6-14-3-1-7(8)2-4-14/h5,7-8,13H,1-4,6,12H2
InChIKeyYUDAZNKBBBBYNA-UHFFFAOYSA-N
XLogP0.61
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
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'}

Analyze 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide (CID 80745239) is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide is Nc1sc(S(=O)(=O)NC2CN3CCC2CC3)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is YUDAZNKBBBBYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S2/c12-11-9(15(16)17)5-10(20-11)21(18,19)13-8-6-14-3-1-7(8)2-4-14/h5,7-8,13H,1-4,6,12H2.
What are the key properties of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide?
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 332.41 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80745239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).