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

C12H25N3O3S — CID 77017137

IUPAC1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H25N3O3S/c1-11(2,3)19(17,18)15-12(10(13)14-16)8-6-4-5-7-9-12/h15-16H,4-9H2,1-3H3,(H2,13,14)
InChIKeySCLYFZUBOPOFOY-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.54
Rot. Bonds3

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

1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide (PubChem CID 77017137) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide.

Molecular Properties

Compound Name1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide
PubChem CID77017137
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=NO)CCCCCC1
InChIInChI=1S/C12H25N3O3S/c1-11(2,3)19(17,18)15-12(10(13)14-16)8-6-4-5-7-9-12/h15-16H,4-9H2,1-3H3,(H2,13,14)
InChIKeySCLYFZUBOPOFOY-UHFFFAOYSA-N
XLogP1.54
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.54
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'-hydroxycycloheptane-1-carboximidamide?
The IUPAC name of 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide (CID 77017137) is 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide.
What is the SMILES notation for 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide?
The canonical SMILES for 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide is CC(C)(C)S(=O)(=O)NC1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide?
The InChIKey is SCLYFZUBOPOFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-11(2,3)19(17,18)15-12(10(13)14-16)8-6-4-5-7-9-12/h15-16H,4-9H2,1-3H3,(H2,13,14).
What are the key properties of 1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide?
1-(tert-butylsulfonylamino)-N'-hydroxycycloheptane-1-carboximidamide has a molecular weight of 291.42 g/mol, XLogP of 1.54, 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'-hydroxycycloheptane-1-carboximidamide is sourced from PubChem (CID 77017137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).