1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide

C13H27N3O3S — CID 77017136

IUPAC1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide
SMILESCCC1CCC(NS(=O)(=O)C(C)(C)C)(C(N)=NO)CC1
InChIInChI=1S/C13H27N3O3S/c1-5-10-6-8-13(9-7-10,11(14)15-17)16-20(18,19)12(2,3)4/h10,16-17H,5-9H2,1-4H3,(H2,14,15)
InChIKeyZTRXHTSKEDSCGT-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.79
Rot. Bonds4

About 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide

1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide (PubChem CID 77017136) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide.

Molecular Properties

Compound Name1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide
PubChem CID77017136
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide
SMILESCCC1CCC(NS(=O)(=O)C(C)(C)C)(C(N)=NO)CC1
InChIInChI=1S/C13H27N3O3S/c1-5-10-6-8-13(9-7-10,11(14)15-17)16-20(18,19)12(2,3)4/h10,16-17H,5-9H2,1-4H3,(H2,14,15)
InChIKeyZTRXHTSKEDSCGT-UHFFFAOYSA-N
XLogP1.79
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.79
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)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide?
The IUPAC name of 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide (CID 77017136) is 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide.
What is the SMILES notation for 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide?
The canonical SMILES for 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide is CCC1CCC(NS(=O)(=O)C(C)(C)C)(C(N)=NO)CC1.
What is the InChIKey of 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide?
The InChIKey is ZTRXHTSKEDSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-5-10-6-8-13(9-7-10,11(14)15-17)16-20(18,19)12(2,3)4/h10,16-17H,5-9H2,1-4H3,(H2,14,15).
What are the key properties of 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide?
1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide has a molecular weight of 305.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylamino)-4-ethyl-N'-hydroxycyclohexane-1-carboximidamide is sourced from PubChem (CID 77017136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).