5-nitro-2-(oxan-4-yloxy)benzenesulfonamide

C11H14N2O6S — CID 63937462

IUPAC5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC1CCOCC1
InChIInChI=1S/C11H14N2O6S/c12-20(16,17)11-7-8(13(14)15)1-2-10(11)19-9-3-5-18-6-4-9/h1-2,7,9H,3-6H2,(H2,12,16,17)
InChIKeyBBJWAIXYTVBVNJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.80
Rot. Bonds4

About 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide

5-nitro-2-(oxan-4-yloxy)benzenesulfonamide (PubChem CID 63937462) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
PubChem CID63937462
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC1CCOCC1
InChIInChI=1S/C11H14N2O6S/c12-20(16,17)11-7-8(13(14)15)1-2-10(11)19-9-3-5-18-6-4-9/h1-2,7,9H,3-6H2,(H2,12,16,17)
InChIKeyBBJWAIXYTVBVNJ-UHFFFAOYSA-N
XLogP0.80
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.80
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

4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
4-(4-nitrophenoxy)oxane
CID 118705229
4-amino-3-(oxan-4-yloxy)benzenesulfonamide
CID 82898188
5-bromo-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63559381
5-methyl-2-(oxolan-3-yloxy)benzenesulfonamide
CID 63557171
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
4-nitro-2-(oxan-4-yloxymethyl)aniline
CID 55044799
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide?
The IUPAC name of 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide (CID 63937462) is 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide?
The canonical SMILES for 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC1CCOCC1.
What is the InChIKey of 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide?
The InChIKey is BBJWAIXYTVBVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c12-20(16,17)11-7-8(13(14)15)1-2-10(11)19-9-3-5-18-6-4-9/h1-2,7,9H,3-6H2,(H2,12,16,17).
What are the key properties of 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide?
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide has a molecular weight of 302.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(oxan-4-yloxy)benzenesulfonamide is sourced from PubChem (CID 63937462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).