2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide

C12H24N4O3S — CID 76978344

IUPAC2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide
SMILESNC(=NO)C1CCCC1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N4O3S/c13-12(14-17)10-6-5-7-11(10)15-20(18,19)16-8-3-1-2-4-9-16/h10-11,15,17H,1-9H2,(H2,13,14)
InChIKeyFXUQKOZVRJZYEW-UHFFFAOYSA-N
MW304.42 g/mol
LogP0.61
Rot. Bonds4

About 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide

2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide (PubChem CID 76978344) has the molecular formula C12H24N4O3S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide
PubChem CID76978344
Molecular FormulaC12H24N4O3S
Molecular Weight304.42 g/mol
Exact Mass304.16
IUPAC Name2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide
SMILESNC(=NO)C1CCCC1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H24N4O3S/c13-12(14-17)10-6-5-7-11(10)15-20(18,19)16-8-3-1-2-4-9-16/h10-11,15,17H,1-9H2,(H2,13,14)
InChIKeyFXUQKOZVRJZYEW-UHFFFAOYSA-N
XLogP0.61
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 50.61
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 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide (CID 76978344) is 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide is NC(=NO)C1CCCC1NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide?
The InChIKey is FXUQKOZVRJZYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3S/c13-12(14-17)10-6-5-7-11(10)15-20(18,19)16-8-3-1-2-4-9-16/h10-11,15,17H,1-9H2,(H2,13,14).
What are the key properties of 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide?
2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide has a molecular weight of 304.42 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide is sourced from PubChem (CID 76978344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).