2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide

C12H19N3O5S — CID 76988854

IUPAC2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide
SMILESCCOCCS(=O)(=O)Nc1cccc(OCC(N)=NO)c1
InChIInChI=1S/C12H19N3O5S/c1-2-19-6-7-21(17,18)15-10-4-3-5-11(8-10)20-9-12(13)14-16/h3-5,8,15-16H,2,6-7,9H2,1H3,(H2,13,14)
InChIKeyDJCUHJXCNLDDJL-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.59
Rot. Bonds9

About 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide

2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide (PubChem CID 76988854) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide
PubChem CID76988854
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide
SMILESCCOCCS(=O)(=O)Nc1cccc(OCC(N)=NO)c1
InChIInChI=1S/C12H19N3O5S/c1-2-19-6-7-21(17,18)15-10-4-3-5-11(8-10)20-9-12(13)14-16/h3-5,8,15-16H,2,6-7,9H2,1H3,(H2,13,14)
InChIKeyDJCUHJXCNLDDJL-UHFFFAOYSA-N
XLogP0.59
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[3-(2-ethoxyethylsulfonylamino)phenoxy]acetic acid
CID 63245735
N'-hydroxy-2-[3-(2-methylpropylsulfamoylamino)phenoxy]ethanimidamide
CID 114816568
2-[4-(2-ethoxyethylsulfonylamino)phenoxy]ethanethioamide
CID 63245611
3-amino-N-(3-ethoxyphenyl)propane-1-sulfonamide
CID 54967740
N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-2,2-dimethylbutanamide
CID 76953556
N-[3-(2-aminoethoxy)phenyl]ethanesulfonamide
CID 28755028
2-[[3-(2-amino-2-oxoethoxy)phenyl]sulfamoyl]acetic acid
CID 43712925
2-chloro-N-(3-propoxyphenyl)ethanesulfonamide
CID 107651359
2-ethoxy-N-[3-[1-(methylamino)ethyl]phenyl]ethanesulfonamide
CID 63245607
ethyl 2-[3-(methanesulfonamido)phenoxy]acetate
CID 60749083
2-amino-N-[3-(2-methoxyethoxy)phenyl]ethanesulfonamide
CID 39373158
N-[3-[2-(dimethylamino)ethoxy]phenyl]ethanesulfonamide
CID 64593310

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide (CID 76988854) is 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide is CCOCCS(=O)(=O)Nc1cccc(OCC(N)=NO)c1.
What is the InChIKey of 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide?
The InChIKey is DJCUHJXCNLDDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-2-19-6-7-21(17,18)15-10-4-3-5-11(8-10)20-9-12(13)14-16/h3-5,8,15-16H,2,6-7,9H2,1H3,(H2,13,14).
What are the key properties of 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide?
2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide has a molecular weight of 317.37 g/mol, XLogP of 0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethylsulfonylamino)phenoxy]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76988854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).