3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide

C11H24N4O3S — CID 54992469

IUPAC3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H24N4O3S/c1-2-14(10-7-11(12)13-16)19(17,18)15-8-5-3-4-6-9-15/h16H,2-10H2,1H3,(H2,12,13)
InChIKeyLADWEWOKUOSBSS-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.57
Rot. Bonds6

About 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide

3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide (PubChem CID 54992469) has the molecular formula C11H24N4O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide
PubChem CID54992469
Molecular FormulaC11H24N4O3S
Molecular Weight292.40 g/mol
Exact Mass292.16
IUPAC Name3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H24N4O3S/c1-2-14(10-7-11(12)13-16)19(17,18)15-8-5-3-4-6-9-15/h16H,2-10H2,1H3,(H2,12,13)
InChIKeyLADWEWOKUOSBSS-UHFFFAOYSA-N
XLogP0.57
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.57
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(ethyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide (CID 54992469) is 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide is CCN(CC/C(N)=N/O)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is LADWEWOKUOSBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O3S/c1-2-14(10-7-11(12)13-16)19(17,18)15-8-5-3-4-6-9-15/h16H,2-10H2,1H3,(H2,12,13).
What are the key properties of 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide?
3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 292.40 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-ylsulfonyl(ethyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54992469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).