2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide

C13H17N3O4S — CID 84599399

IUPAC2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC2(CCC2)C1
InChIInChI=1S/C13H17N3O4S/c14-21(19,20)12-3-2-10(16(17)18)8-11(12)15-7-6-13(9-15)4-1-5-13/h2-3,8H,1,4-7,9H2,(H2,14,19,20)
InChIKeyWHRRVFPSEDHIOS-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.62
Rot. Bonds3

About 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide

2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide (PubChem CID 84599399) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
PubChem CID84599399
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC2(CCC2)C1
InChIInChI=1S/C13H17N3O4S/c14-21(19,20)12-3-2-10(16(17)18)8-11(12)15-7-6-13(9-15)4-1-5-13/h2-3,8H,1,4-7,9H2,(H2,14,19,20)
InChIKeyWHRRVFPSEDHIOS-UHFFFAOYSA-N
XLogP1.62
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.62
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'}

Analyze 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide 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

6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
5-nitro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413237
2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde
CID 71651577
(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
CID 166174863
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide (CID 84599399) is 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCC2(CCC2)C1.
What is the InChIKey of 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WHRRVFPSEDHIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c14-21(19,20)12-3-2-10(16(17)18)8-11(12)15-7-6-13(9-15)4-1-5-13/h2-3,8H,1,4-7,9H2,(H2,14,19,20).
What are the key properties of 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide?
2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[3.4]octan-6-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 84599399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).