N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide

C9H18F3N5O3S — CID 104978492

IUPACN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide
SMILESNC(CN1CCC(NS(=O)(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H18F3N5O3S/c10-9(11,12)6-14-21(19,20)16-7-1-3-17(4-2-7)5-8(13)15-18/h7,14,16,18H,1-6H2,(H2,13,15)
InChIKeyBBBXYIJNCLNJSA-UHFFFAOYSA-N
MW333.34 g/mol
LogP-0.82
Rot. Bonds6

About N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide

N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide (PubChem CID 104978492) has the molecular formula C9H18F3N5O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide
PubChem CID104978492
Molecular FormulaC9H18F3N5O3S
Molecular Weight333.34 g/mol
Exact Mass333.11
IUPAC NameN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide
SMILESNC(CN1CCC(NS(=O)(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C9H18F3N5O3S/c10-9(11,12)6-14-21(19,20)16-7-1-3-17(4-2-7)5-8(13)15-18/h7,14,16,18H,1-6H2,(H2,13,15)
InChIKeyBBBXYIJNCLNJSA-UHFFFAOYSA-N
XLogP-0.82
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide (CID 104978492) is N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide is NC(CN1CCC(NS(=O)(=O)NCC(F)(F)F)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide?
The InChIKey is BBBXYIJNCLNJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N5O3S/c10-9(11,12)6-14-21(19,20)16-7-1-3-17(4-2-7)5-8(13)15-18/h7,14,16,18H,1-6H2,(H2,13,15).
What are the key properties of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide?
N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide has a molecular weight of 333.34 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide is sourced from PubChem (CID 104978492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).