1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide

C13H27N3O3S — CID 77017211

IUPAC1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=NO)CCCCCCC1
InChIInChI=1S/C13H27N3O3S/c1-12(2,3)20(18,19)16-13(11(14)15-17)9-7-5-4-6-8-10-13/h16-17H,4-10H2,1-3H3,(H2,14,15)
InChIKeyHSSTUVTXDQXSER-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.93
Rot. Bonds3

About 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide

1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide (PubChem CID 77017211) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide.

Molecular Properties

Compound Name1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide
PubChem CID77017211
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=NO)CCCCCCC1
InChIInChI=1S/C13H27N3O3S/c1-12(2,3)20(18,19)16-13(11(14)15-17)9-7-5-4-6-8-10-13/h16-17H,4-10H2,1-3H3,(H2,14,15)
InChIKeyHSSTUVTXDQXSER-UHFFFAOYSA-N
XLogP1.93
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.93
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 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide?
The IUPAC name of 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide (CID 77017211) is 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide.
What is the SMILES notation for 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide?
The canonical SMILES for 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide is CC(C)(C)S(=O)(=O)NC1(C(N)=NO)CCCCCCC1.
What is the InChIKey of 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide?
The InChIKey is HSSTUVTXDQXSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-12(2,3)20(18,19)16-13(11(14)15-17)9-7-5-4-6-8-10-13/h16-17H,4-10H2,1-3H3,(H2,14,15).
What are the key properties of 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide?
1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide has a molecular weight of 305.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylamino)-N'-hydroxycyclooctane-1-carboximidamide is sourced from PubChem (CID 77017211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).