3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide

C11H24N4O3S — CID 54991843

IUPAC3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)S(=O)(=O)N1CCCCCC1)/C(N)=N/O
InChIInChI=1S/C11H24N4O3S/c1-10(11(12)13-16)9-14(2)19(17,18)15-7-5-3-4-6-8-15/h10,16H,3-9H2,1-2H3,(H2,12,13)
InChIKeyIBMVXGDDYAZKEB-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.42
Rot. Bonds5

About 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide

3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 54991843) has the molecular formula C11H24N4O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID54991843
Molecular FormulaC11H24N4O3S
Molecular Weight292.40 g/mol
Exact Mass292.16
IUPAC Name3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)S(=O)(=O)N1CCCCCC1)/C(N)=N/O
InChIInChI=1S/C11H24N4O3S/c1-10(11(12)13-16)9-14(2)19(17,18)15-7-5-3-4-6-8-15/h10,16H,3-9H2,1-2H3,(H2,12,13)
InChIKeyIBMVXGDDYAZKEB-UHFFFAOYSA-N
XLogP0.42
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide (CID 54991843) is 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide is CC(CN(C)S(=O)(=O)N1CCCCCC1)/C(N)=N/O.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is IBMVXGDDYAZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O3S/c1-10(11(12)13-16)9-14(2)19(17,18)15-7-5-3-4-6-8-15/h10,16H,3-9H2,1-2H3,(H2,12,13).
What are the key properties of 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide?
3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 292.40 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 54991843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).