N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide

C14H22N2O3S2 — CID 107749850

IUPACN'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
SMILESCCCCCSCCS(=O)(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-2-3-4-9-20-10-11-21(18,19)13-7-5-12(6-8-13)14(15)16-17/h5-8,17H,2-4,9-11H2,1H3,(H2,15,16)
InChIKeyBMJUHSBIUTZCND-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.48
Rot. Bonds9

About N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide

N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide (PubChem CID 107749850) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
PubChem CID107749850
Molecular FormulaC14H22N2O3S2
Molecular Weight330.47 g/mol
Exact Mass330.11
IUPAC NameN'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
SMILESCCCCCSCCS(=O)(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-2-3-4-9-20-10-11-21(18,19)13-7-5-12(6-8-13)14(15)16-17/h5-8,17H,2-4,9-11H2,1H3,(H2,15,16)
InChIKeyBMJUHSBIUTZCND-UHFFFAOYSA-N
XLogP2.48
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide
CID 107749879
[4-(2-pentylsulfanylethylsulfonyl)phenyl]methanamine
CID 107752221
4-butyl-N'-hydroxybenzenecarboximidamide
CID 7018220
N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide
CID 106842322
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
4-[butylsulfonyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979355
2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
CID 129391102
N'-hydroxy-4-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671
1-(2-butylsulfanylethylsulfonyl)-4-[2-(hydroxy-oxido-oxo-sulfonato-λ6-sulfanyl)ethyl]benzene
CID 20714821
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305
4-pentylsulfonylphenol
CID 67000666

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide (CID 107749850) is N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide is CCCCCSCCS(=O)(=O)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide?
The InChIKey is BMJUHSBIUTZCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-2-3-4-9-20-10-11-21(18,19)13-7-5-12(6-8-13)14(15)16-17/h5-8,17H,2-4,9-11H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide?
N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide has a molecular weight of 330.47 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide is sourced from PubChem (CID 107749850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).