4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C11H14N2O5S — CID 2842561

IUPAC4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C11H14N2O5S/c14-13(15)9-3-5-11(6-4-9)19(16,17)12-8-10-2-1-7-18-10/h3-6,10,12H,1-2,7-8H2
InChIKeyGINFXBXLTYPPSE-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.05
Rot. Bonds5

About 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2842561) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2842561
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C11H14N2O5S/c14-13(15)9-3-5-11(6-4-9)19(16,17)12-8-10-2-1-7-18-10/h3-6,10,12H,1-2,7-8H2
InChIKeyGINFXBXLTYPPSE-UHFFFAOYSA-N
XLogP1.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.05
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 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide 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 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2842561) is 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is GINFXBXLTYPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c14-13(15)9-3-5-11(6-4-9)19(16,17)12-8-10-2-1-7-18-10/h3-6,10,12H,1-2,7-8H2.
What are the key properties of 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 286.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2842561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).