N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide

C16H17NO5S — CID 21141292

IUPACN-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide
SMILESCOC(=O)C1=C(CS(=O)c2ccccc2[NH+]([O-])O)C2C=CC1C2
InChIInChI=1S/C16H17NO5S/c1-22-16(18)15-11-7-6-10(8-11)12(15)9-23(21)14-5-3-2-4-13(14)17(19)20/h2-7,10-11,17,19H,8-9H2,1H3
InChIKeyCHSFJEASRXJJLB-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.87
Rot. Bonds5

About N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide

N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide (PubChem CID 21141292) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide
PubChem CID21141292
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC NameN-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide
SMILESCOC(=O)C1=C(CS(=O)c2ccccc2[NH+]([O-])O)C2C=CC1C2
InChIInChI=1S/C16H17NO5S/c1-22-16(18)15-11-7-6-10(8-11)12(15)9-23(21)14-5-3-2-4-13(14)17(19)20/h2-7,10-11,17,19H,8-9H2,1H3
InChIKeyCHSFJEASRXJJLB-UHFFFAOYSA-N
XLogP0.87
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 85248057
3-O-[[3,5-bis(phenylmethoxy)phenyl]methyl] 2-O-methyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 101427831
methyl 3-(2-methylphenyl)sulfinylpropanoate
CID 61303374
3-(methoxymethyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 13265882
1-(3-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)ethanone
CID 15674616
methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
methyl 3-(2-fluorophenyl)sulfinylpropanoate
CID 61303739
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
CID 129084266
hydrogen sulfite;methyl 2-aminobenzoate
CID 175096987
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
2-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-N-hydroxybenzeneamine oxide
CID 163170059

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide (CID 21141292) is N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide is COC(=O)C1=C(CS(=O)c2ccccc2[NH+]([O-])O)C2C=CC1C2.
What is the InChIKey of N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide?
The InChIKey is CHSFJEASRXJJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-22-16(18)15-11-7-6-10(8-11)12(15)9-23(21)14-5-3-2-4-13(14)17(19)20/h2-7,10-11,17,19H,8-9H2,1H3.
What are the key properties of N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide?
N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide has a molecular weight of 335.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(3-methoxycarbonyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methylsulfinyl]benzeneamine oxide is sourced from PubChem (CID 21141292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).