N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide

C12H19N3O4S — CID 76987843

IUPACN'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CC(N)=NO)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(8-12(13)14-16)15(2)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H2,13,14)
InChIKeyBLRORGFDEGKFHF-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.84
Rot. Bonds6

About N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide

N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide (PubChem CID 76987843) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
PubChem CID76987843
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CC(N)=NO)cc1
InChIInChI=1S/C12H19N3O4S/c1-9(8-12(13)14-16)15(2)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H2,13,14)
InChIKeyBLRORGFDEGKFHF-UHFFFAOYSA-N
XLogP0.84
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.84
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-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
CID 77044628
N'-hydroxy-3-[methyl(1H-pyrazol-5-ylsulfonyl)amino]butanimidamide
CID 102693863
3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
CID 116529743
N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
CID 106537052
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079836
3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
CID 76987880
3-[diethylsulfamoyl(methyl)amino]-N'-hydroxybutanimidamide
CID 76987881
N'-hydroxy-3-[methyl(methylsulfamoyl)amino]butanimidamide
CID 104978448
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
N'-hydroxy-3-[(4-methoxyphenyl)methoxy]butanimidamide
CID 114996616
N'-hydroxy-2-[2-(4-methoxyphenoxy)ethyl-propan-2-ylamino]ethanimidamide
CID 77073414

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide (CID 76987843) is N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide is COc1ccc(S(=O)(=O)N(C)C(C)CC(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide?
The InChIKey is BLRORGFDEGKFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(8-12(13)14-16)15(2)20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,16H,8H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide?
N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide has a molecular weight of 301.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide is sourced from PubChem (CID 76987843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).