N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide

C13H19N3O4S — CID 76979356

IUPACN'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide
SMILESCN(c1cccc(C(N)=NO)c1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C13H19N3O4S/c1-16(21(18,19)12-5-7-20-8-6-12)11-4-2-3-10(9-11)13(14)15-17/h2-4,9,12,17H,5-8H2,1H3,(H2,14,15)
InChIKeyMKIBZIZPJBEYSM-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.73
Rot. Bonds4

About N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide

N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide (PubChem CID 76979356) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide
PubChem CID76979356
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide
SMILESCN(c1cccc(C(N)=NO)c1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C13H19N3O4S/c1-16(21(18,19)12-5-7-20-8-6-12)11-4-2-3-10(9-11)13(14)15-17/h2-4,9,12,17H,5-8H2,1H3,(H2,14,15)
InChIKeyMKIBZIZPJBEYSM-UHFFFAOYSA-N
XLogP0.73
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.73
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-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide (CID 76979356) is N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide is CN(c1cccc(C(N)=NO)c1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide?
The InChIKey is MKIBZIZPJBEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-16(21(18,19)12-5-7-20-8-6-12)11-4-2-3-10(9-11)13(14)15-17/h2-4,9,12,17H,5-8H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide?
N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide has a molecular weight of 313.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[methyl(oxan-4-ylsulfonyl)amino]benzenecarboximidamide is sourced from PubChem (CID 76979356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).