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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Related Compounds

3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
CID 76929365
2-[(2,5-dibromo-4-methylphenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
CID 81327073
N-[(3-acetyl-1,2-oxazol-5-yl)methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143943354
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
2-[(3,5-dichlorophenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
CID 76929267
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-5-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methyl-4-oxopentanamide
CID 58116260
N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
CID 77044628
2-[(4-amino-2,6-dimethylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 79589010
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115755468

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).