2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide

C14H16N2O5S2 — CID 20835496

IUPAC2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide
SMILESCCO/S(=N\S(=O)(=O)c1ccccc1)c1ccccc1[NH+]([O-])O
InChIInChI=1S/C14H16N2O5S2/c1-2-21-22(14-11-7-6-10-13(14)16(17)18)15-23(19,20)12-8-4-3-5-9-12/h3-11,16-17H,2H2,1H3
InChIKeyVWFAHFYUVNXRKZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.59
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide

2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide (PubChem CID 20835496) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide
PubChem CID20835496
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Name2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide
SMILESCCO/S(=N\S(=O)(=O)c1ccccc1)c1ccccc1[NH+]([O-])O
InChIInChI=1S/C14H16N2O5S2/c1-2-21-22(14-11-7-6-10-13(14)16(17)18)15-23(19,20)12-8-4-3-5-9-12/h3-11,16-17H,2H2,1H3
InChIKeyVWFAHFYUVNXRKZ-UHFFFAOYSA-N
XLogP1.59
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide (CID 20835496) is 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide is CCO/S(=N\S(=O)(=O)c1ccccc1)c1ccccc1[NH+]([O-])O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide?
The InChIKey is VWFAHFYUVNXRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-2-21-22(14-11-7-6-10-13(14)16(17)18)15-23(19,20)12-8-4-3-5-9-12/h3-11,16-17H,2H2,1H3.
What are the key properties of 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide?
2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 356.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-S-ethoxysulfinimidoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20835496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).