3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide

C11H24N4O3S — CID 55175506

IUPAC3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H24N4O3S/c1-10(9-11(12)13-16)14(2)19(17,18)15-7-5-3-4-6-8-15/h10,16H,3-9H2,1-2H3,(H2,12,13)
InChIKeyMUPDYDKQUGSJCH-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.56
Rot. Bonds5

About 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide

3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide (PubChem CID 55175506) 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'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
PubChem CID55175506
Molecular FormulaC11H24N4O3S
Molecular Weight292.40 g/mol
Exact Mass292.16
IUPAC Name3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H24N4O3S/c1-10(9-11(12)13-16)14(2)19(17,18)15-7-5-3-4-6-8-15/h10,16H,3-9H2,1-2H3,(H2,12,13)
InChIKeyMUPDYDKQUGSJCH-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
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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Related Compounds

3-(azepan-1-yl)-N'-hydroxypentanimidamide
CID 43367759
3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 54991843
N'-hydroxy-2-methyl-3-[methyl-(2-methylpiperidin-1-yl)sulfonylamino]propanimidamide
CID 54991894
3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide
CID 54992469
3-[ethyl-(2-methylpiperidin-1-yl)sulfonylamino]-N'-hydroxypropanimidamide
CID 54992516
3-[ethyl-[methyl(propan-2-yl)sulfamoyl]amino]-N'-hydroxypropanimidamide
CID 54992758
3-[diethylsulfamoyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
CID 54996531
N'-hydroxy-3-[piperidin-1-ylsulfonyl(propan-2-yl)amino]propanimidamide
CID 54996578
N'-hydroxy-3-[[methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanimidamide
CID 54996963
3-(azepan-1-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 55102000
3-(azepan-1-yl)-N'-hydroxybutanimidamide
CID 60914532
2-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxyethanimidamide
CID 61900461

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide (CID 55175506) is 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)N(C)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is MUPDYDKQUGSJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O3S/c1-10(9-11(12)13-16)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'-hydroxybutanimidamide?
3-[azepan-1-ylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 292.40 g/mol, XLogP of 0.56, 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'-hydroxybutanimidamide is sourced from PubChem (CID 55175506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).