5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide

C12H16N2O6S — CID 43592059

IUPAC5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OCC1CCCCO1
InChIInChI=1S/C12H16N2O6S/c13-21(17,18)12-7-9(14(15)16)4-5-11(12)20-8-10-3-1-2-6-19-10/h4-5,7,10H,1-3,6,8H2,(H2,13,17,18)
InChIKeyJCYLNDDIZZTVJD-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.19
Rot. Bonds5

About 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide

5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide (PubChem CID 43592059) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
PubChem CID43592059
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OCC1CCCCO1
InChIInChI=1S/C12H16N2O6S/c13-21(17,18)12-7-9(14(15)16)4-5-11(12)20-8-10-3-1-2-6-19-10/h4-5,7,10H,1-3,6,8H2,(H2,13,17,18)
InChIKeyJCYLNDDIZZTVJD-UHFFFAOYSA-N
XLogP1.19
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
oxolan-2-ylmethyl 4-nitrobenzenesulfonate
CID 2827480
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
2,3-dichloro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342542
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
N-cyclopropyl-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913033
5-nitro-2-prop-2-ynoxybenzenesulfonamide
CID 82921555
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide?
The IUPAC name of 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide (CID 43592059) is 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OCC1CCCCO1.
What is the InChIKey of 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide?
The InChIKey is JCYLNDDIZZTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c13-21(17,18)12-7-9(14(15)16)4-5-11(12)20-8-10-3-1-2-6-19-10/h4-5,7,10H,1-3,6,8H2,(H2,13,17,18).
What are the key properties of 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide?
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide has a molecular weight of 316.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 43592059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).