5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C12H15N3O5S — CID 80721138

IUPAC5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CC3CCC2O3)c1
InChIInChI=1S/C12H15N3O5S/c13-7-1-3-10(15(16)17)12(5-7)21(18,19)14-9-6-8-2-4-11(9)20-8/h1,3,5,8-9,11,14H,2,4,6,13H2
InChIKeyPCBLVYXGSQBBRY-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.78
Rot. Bonds4

About 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80721138) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80721138
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CC3CCC2O3)c1
InChIInChI=1S/C12H15N3O5S/c13-7-1-3-10(15(16)17)12(5-7)21(18,19)14-9-6-8-2-4-11(9)20-8/h1,3,5,8-9,11,14H,2,4,6,13H2
InChIKeyPCBLVYXGSQBBRY-UHFFFAOYSA-N
XLogP0.78
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
6-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-indole-3-sulfonamide
CID 80715128
5-amino-N-(2,3-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
CID 64923648
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106491942
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602182
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80601792
5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714938
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763
3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714939
N-(2,3-difluoro-6-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80721354

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80721138) is 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is Nc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CC3CCC2O3)c1.
What is the InChIKey of 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is PCBLVYXGSQBBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-7-1-3-10(15(16)17)12(5-7)21(18,19)14-9-6-8-2-4-11(9)20-8/h1,3,5,8-9,11,14H,2,4,6,13H2.
What are the key properties of 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80721138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).