N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide

C12H19N3O4S — CID 58392990

IUPACN'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)C/C(N)=N/O)c(C)c1
InChIInChI=1S/C12H19N3O4S/c1-8-5-10(19-4)6-9(2)12(8)20(17,18)15(3)7-11(13)14-16/h5-6,16H,7H2,1-4H3,(H2,13,14)
InChIKeyBZJQRRUNWPUOGC-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.68
Rot. Bonds5

About N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide

N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide (PubChem CID 58392990) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide
PubChem CID58392990
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)C/C(N)=N/O)c(C)c1
InChIInChI=1S/C12H19N3O4S/c1-8-5-10(19-4)6-9(2)12(8)20(17,18)15(3)7-11(13)14-16/h5-6,16H,7H2,1-4H3,(H2,13,14)
InChIKeyBZJQRRUNWPUOGC-UHFFFAOYSA-N
XLogP0.68
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide (CID 58392990) is N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide is COc1cc(C)c(S(=O)(=O)N(C)C/C(N)=N/O)c(C)c1.
What is the InChIKey of N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide?
The InChIKey is BZJQRRUNWPUOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8-5-10(19-4)6-9(2)12(8)20(17,18)15(3)7-11(13)14-16/h5-6,16H,7H2,1-4H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide?
N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide has a molecular weight of 301.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethanimidamide is sourced from PubChem (CID 58392990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).