3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide

C10H22N4O3S — CID 76934615

IUPAC3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H22N4O3S/c1-9(8-10(11)12-15)13-18(16,17)14-6-4-2-3-5-7-14/h9,13,15H,2-8H2,1H3,(H2,11,12)
InChIKeyLGEQOUMOYDZWRW-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.22
Rot. Bonds5

About 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide

3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide (PubChem CID 76934615) has the molecular formula C10H22N4O3S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide
PubChem CID76934615
Molecular FormulaC10H22N4O3S
Molecular Weight278.38 g/mol
Exact Mass278.14
IUPAC Name3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H22N4O3S/c1-9(8-10(11)12-15)13-18(16,17)14-6-4-2-3-5-7-14/h9,13,15H,2-8H2,1H3,(H2,11,12)
InChIKeyLGEQOUMOYDZWRW-UHFFFAOYSA-N
XLogP0.22
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
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-ylsulfonylamino)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide (CID 76934615) is 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide is CC(CC(N)=NO)NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide?
The InChIKey is LGEQOUMOYDZWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O3S/c1-9(8-10(11)12-15)13-18(16,17)14-6-4-2-3-5-7-14/h9,13,15H,2-8H2,1H3,(H2,11,12).
What are the key properties of 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide?
3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide has a molecular weight of 278.38 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonylamino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 76934615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).