(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine

C9H10N4O3S — CID 46844917

IUPAC(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine
SMILESCO/N=C/c1ccc(S(C)(=O)=O)cc1N=[N+]=[N-]
InChIInChI=1S/C9H10N4O3S/c1-16-11-6-7-3-4-8(17(2,14)15)5-9(7)12-13-10/h3-6H,1-2H3/b11-6+
InChIKeyQFIYOXGABVWPFR-IZZDOVSWSA-N
MW254.27 g/mol
LogP2.01
Rot. Bonds4

About (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine

(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine (PubChem CID 46844917) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine
PubChem CID46844917
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine
SMILESCO/N=C/c1ccc(S(C)(=O)=O)cc1N=[N+]=[N-]
InChIInChI=1S/C9H10N4O3S/c1-16-11-6-7-3-4-8(17(2,14)15)5-9(7)12-13-10/h3-6H,1-2H3/b11-6+
InChIKeyQFIYOXGABVWPFR-IZZDOVSWSA-N
XLogP2.01
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-fluoro-4-methylsulfonylbenzene
CID 130568437
2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 122443410
1-chloro-4-methylsulfonyl-2-nitrosobenzene
CID 174894996
2-methoxy-5-methylsulfonylbenzoyl azide
CID 71381109
N-diazo-4-methylsulfonylbenzenesulfonamide
CID 43286601
2-azido-1,3-dibromo-5-methylsulfonylbenzene
CID 150972756
methyl formate;5-methylsulfonyl-2,3-dihydro-1H-isoindole;hydrochloride
CID 175195394
2-azido-5-chloro-4-methoxybenzaldehyde
CID 129103842
[(2-fluoro-4-methylsulfonylphenyl)methylideneamino]urea
CID 168534018
2-azido-5-methylbenzaldehyde
CID 14085174
5-azido-2-methoxybenzaldehyde
CID 54764214
methyl 2-azido-5-formylbenzoate
CID 118695193

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine?
The IUPAC name of (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine (CID 46844917) is (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine?
The canonical SMILES for (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine is CO/N=C/c1ccc(S(C)(=O)=O)cc1N=[N+]=[N-].
What is the InChIKey of (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine?
The InChIKey is QFIYOXGABVWPFR-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-16-11-6-7-3-4-8(17(2,14)15)5-9(7)12-13-10/h3-6H,1-2H3/b11-6+.
What are the key properties of (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine?
(E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine has a molecular weight of 254.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-azido-4-methylsulfonylphenyl)-N-methoxymethanimine is sourced from PubChem (CID 46844917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).