N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

C11H13F3N2O3S2 — CID 77003996

IUPACN'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESCS(=O)(=O)CCSc1ccc(C(N)=NO)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3S2/c1-21(18,19)5-4-20-7-2-3-8(10(15)16-17)9(6-7)11(12,13)14/h2-3,6,17H,4-5H2,1H3,(H2,15,16)
InChIKeyISTXOHQQRIHQPW-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.94
Rot. Bonds5

About N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 77003996) has the molecular formula C11H13F3N2O3S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID77003996
Molecular FormulaC11H13F3N2O3S2
Molecular Weight342.36 g/mol
Exact Mass342.03
IUPAC NameN'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESCS(=O)(=O)CCSc1ccc(C(N)=NO)c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3S2/c1-21(18,19)5-4-20-7-2-3-8(10(15)16-17)9(6-7)11(12,13)14/h2-3,6,17H,4-5H2,1H3,(H2,15,16)
InChIKeyISTXOHQQRIHQPW-UHFFFAOYSA-N
XLogP1.94
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (CID 77003996) is N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is CS(=O)(=O)CCSc1ccc(C(N)=NO)c(C(F)(F)F)c1.
What is the InChIKey of N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is ISTXOHQQRIHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S2/c1-21(18,19)5-4-20-7-2-3-8(10(15)16-17)9(6-7)11(12,13)14/h2-3,6,17H,4-5H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 342.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 77003996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).