5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide

C12H16N2O6S — CID 65162906

IUPAC5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCC1CCCO1
InChIInChI=1S/C12H16N2O6S/c13-21(17,18)12-8-9(14(15)16)3-4-11(12)20-7-5-10-2-1-6-19-10/h3-4,8,10H,1-2,5-7H2,(H2,13,17,18)
InChIKeyLITJEQLUVVFBNR-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.19
Rot. Bonds6

About 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide

5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide (PubChem CID 65162906) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
PubChem CID65162906
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCC1CCCO1
InChIInChI=1S/C12H16N2O6S/c13-21(17,18)12-8-9(14(15)16)3-4-11(12)20-7-5-10-2-1-6-19-10/h3-4,8,10H,1-2,5-7H2,(H2,13,17,18)
InChIKeyLITJEQLUVVFBNR-UHFFFAOYSA-N
XLogP1.19
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
CID 99826412
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
N-cyclopropyl-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913033
5-nitro-2-prop-2-ynoxybenzenesulfonamide
CID 82921555

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide?
The IUPAC name of 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide (CID 65162906) is 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide?
The canonical SMILES for 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OCCC1CCCO1.
What is the InChIKey of 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide?
The InChIKey is LITJEQLUVVFBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c13-21(17,18)12-8-9(14(15)16)3-4-11(12)20-7-5-10-2-1-6-19-10/h3-4,8,10H,1-2,5-7H2,(H2,13,17,18).
What are the key properties of 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide?
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide is sourced from PubChem (CID 65162906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).