N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide

C16H16N4O5S — CID 75969554

IUPACN'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(C(=O)CS(=O)(=O)c2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C16H16N4O5S/c17-15(19-22)11-3-1-10(2-4-11)14(21)9-26(24,25)13-7-5-12(6-8-13)16(18)20-23/h1-8,22-23H,9H2,(H2,17,19)(H2,18,20)
InChIKeyZLVIDFKNRLNTRT-UHFFFAOYSA-N
MW376.39 g/mol
LogP0.53
Rot. Bonds6

About N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide

N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide (PubChem CID 75969554) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
PubChem CID75969554
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC NameN'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(C(=O)CS(=O)(=O)c2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C16H16N4O5S/c17-15(19-22)11-3-1-10(2-4-11)14(21)9-26(24,25)13-7-5-12(6-8-13)16(18)20-23/h1-8,22-23H,9H2,(H2,17,19)(H2,18,20)
InChIKeyZLVIDFKNRLNTRT-UHFFFAOYSA-N
XLogP0.53
TPSA168.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652
N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide
CID 106842322
N'-hydroxy-4-[2-(3-methylbutan-2-ylsulfanyl)ethylsulfonyl]benzenecarboximidamide
CID 107749879
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
N'-hydroxy-4-(trifluoromethylsulfonimidoyl)benzenecarboximidamide
CID 152776148
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
2-[4-(3-methylbutanoyl)phenyl]sulfonylacetamide
CID 82165261
N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
CID 107749850
2-(4-bromophenyl)sulfonyl-1-(4-ethylphenyl)ethanone
CID 64643722
2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
CID 129391102

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide (CID 75969554) is N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide is NC(=NO)c1ccc(C(=O)CS(=O)(=O)c2ccc(C(N)=NO)cc2)cc1.
What is the InChIKey of N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide?
The InChIKey is ZLVIDFKNRLNTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c17-15(19-22)11-3-1-10(2-4-11)14(21)9-26(24,25)13-7-5-12(6-8-13)16(18)20-23/h1-8,22-23H,9H2,(H2,17,19)(H2,18,20).
What are the key properties of N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide?
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide has a molecular weight of 376.39 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide is sourced from PubChem (CID 75969554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).