4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide

C12H20N2O3S — CID 67966709

IUPAC4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide
SMILESCCC(C)(C)C(ON)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O3S/c1-4-12(2,3)11(17-13)9-5-7-10(8-6-9)18(14,15)16/h5-8,11H,4,13H2,1-3H3,(H2,14,15,16)
InChIKeyQNFGGFUDNJJZRS-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.70
Rot. Bonds5

About 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide

4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide (PubChem CID 67966709) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide
PubChem CID67966709
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide
SMILESCCC(C)(C)C(ON)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H20N2O3S/c1-4-12(2,3)11(17-13)9-5-7-10(8-6-9)18(14,15)16/h5-8,11H,4,13H2,1-3H3,(H2,14,15,16)
InChIKeyQNFGGFUDNJJZRS-UHFFFAOYSA-N
XLogP1.70
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide?
The IUPAC name of 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide (CID 67966709) is 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide is CCC(C)(C)C(ON)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide?
The InChIKey is QNFGGFUDNJJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-12(2,3)11(17-13)9-5-7-10(8-6-9)18(14,15)16/h5-8,11H,4,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide?
4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminooxy-2,2-dimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 67966709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).