N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide

C12H19N3O4S — CID 77025497

IUPACN'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
SMILESCS(=O)(=O)CCNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H19N3O4S/c1-20(17,18)9-7-14-6-8-19-11-4-2-10(3-5-11)12(13)15-16/h2-5,14,16H,6-9H2,1H3,(H2,13,15)
InChIKeyNBIUZSSKFSGXNS-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.21
Rot. Bonds8

About N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide

N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide (PubChem CID 77025497) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
PubChem CID77025497
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
SMILESCS(=O)(=O)CCNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H19N3O4S/c1-20(17,18)9-7-14-6-8-19-11-4-2-10(3-5-11)12(13)15-16/h2-5,14,16H,6-9H2,1H3,(H2,13,15)
InChIKeyNBIUZSSKFSGXNS-UHFFFAOYSA-N
XLogP-0.21
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.21
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

4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
N'-hydroxy-4-[2-(3-propoxypropylamino)ethoxy]benzenecarboximidamide
CID 82941754
N'-hydroxy-4-[2-[2-(2-methylprop-2-enoxy)ethylamino]ethoxy]benzenecarboximidamide
CID 114468068
N'-hydroxy-4-[2-(pent-3-ynylamino)ethoxy]benzenecarboximidamide
CID 116644301
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
CID 77030062
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[2-[(2-methyl-3-methylsulfanylpropyl)amino]ethoxy]benzenecarboximidamide
CID 77027442

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide (CID 77025497) is N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide is CS(=O)(=O)CCNCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide?
The InChIKey is NBIUZSSKFSGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-20(17,18)9-7-14-6-8-19-11-4-2-10(3-5-11)12(13)15-16/h2-5,14,16H,6-9H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide has a molecular weight of 301.37 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77025497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).