N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide

C14H22N2O3S2 — CID 107749879

IUPACN'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide
SMILESCC(C)C(C)SCCS(=O)(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-10(2)11(3)20-8-9-21(18,19)13-6-4-12(5-7-13)14(15)16-17/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16)
InChIKeyNDGCORUMXFXDDZ-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.33
Rot. Bonds7

About N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide

N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide (PubChem CID 107749879) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide
PubChem CID107749879
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC NameN'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide
SMILESCC(C)C(C)SCCS(=O)(=O)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H22N2O3S2/c1-10(2)11(3)20-8-9-21(18,19)13-6-4-12(5-7-13)14(15)16-17/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16)
InChIKeyNDGCORUMXFXDDZ-UHFFFAOYSA-N
XLogP2.33
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.33
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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Related Compounds

N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
CID 107749850
4-[2-(3-hydroxybutan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 107772045
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide
CID 106842322
N'-hydroxy-4-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
CID 129391102
N'-hydroxy-4-(trifluoromethylsulfonimidoyl)benzenecarboximidamide
CID 152776148
N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593806
N'-hydroxy-4-(1-hydroxyethyl)benzenecarboximidamide
CID 123169234
4-[butylsulfonyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979355

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide (CID 107749879) is N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide is CC(C)C(C)SCCS(=O)(=O)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide?
The InChIKey is NDGCORUMXFXDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-10(2)11(3)20-8-9-21(18,19)13-6-4-12(5-7-13)14(15)16-17/h4-7,10-11,17H,8-9H2,1-3H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide?
N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide has a molecular weight of 330.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 107749879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).