N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide

C11H13N5O3S — CID 76942000

IUPACN'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(N)=NO)c2)c1
InChIInChI=1S/C11H13N5O3S/c1-16-6-10(13-7-16)20(18,19)15-9-4-2-3-8(5-9)11(12)14-17/h2-7,15,17H,1H3,(H2,12,14)
InChIKeyRREZFUDPFQEMMF-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.32
Rot. Bonds4

About N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide

N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide (PubChem CID 76942000) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide
PubChem CID76942000
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC NameN'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(N)=NO)c2)c1
InChIInChI=1S/C11H13N5O3S/c1-16-6-10(13-7-16)20(18,19)15-9-4-2-3-8(5-9)11(12)14-17/h2-7,15,17H,1H3,(H2,12,14)
InChIKeyRREZFUDPFQEMMF-UHFFFAOYSA-N
XLogP0.32
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-bromo-N'-hydroxy-4-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide
CID 107790886
N'-hydroxy-3-(methanesulfonamido)benzenecarboximidamide
CID 23592571
3-(tert-butylsulfonylamino)-N'-hydroxybenzenecarboximidamide
CID 77017191
N-(3-hydroxy-4-methylphenyl)-1-methylimidazole-4-sulfonamide
CID 64794060
3-[(2-ethyl-1H-imidazol-5-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
CID 77021138
N-(4-amino-3-chlorophenyl)-1-methylimidazole-4-sulfonamide
CID 55068329
1-methyl-N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]imidazole-4-sulfonamide
CID 166206509
1-methyl-N-(4-phenylphenyl)imidazole-4-sulfonamide
CID 46897915
2-hydroxy-4-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 62375790
N-(4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 46897919
3-[(3-bromothiophen-2-yl)sulfonylamino]-N'-hydroxybenzenecarboximidamide
CID 76904504
N-(3-cyano-4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 62373465

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide (CID 76942000) is N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide is Cn1cnc(S(=O)(=O)Nc2cccc(C(N)=NO)c2)c1.
What is the InChIKey of N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide?
The InChIKey is RREZFUDPFQEMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-16-6-10(13-7-16)20(18,19)15-9-4-2-3-8(5-9)11(12)14-17/h2-7,15,17H,1H3,(H2,12,14).
What are the key properties of N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide?
N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide has a molecular weight of 295.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(1-methylimidazol-4-yl)sulfonylamino]benzenecarboximidamide is sourced from PubChem (CID 76942000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).