2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide

C12H18N4O4S — CID 106341715

IUPAC2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
SMILESCNS(=O)(=O)CCNC(=O)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H18N4O4S/c1-14-21(19,20)7-6-15-11(17)8-9-2-4-10(5-3-9)12(13)16-18/h2-5,14,18H,6-8H2,1H3,(H2,13,16)(H,15,17)
InChIKeyLKRHHWABOOQRMW-UHFFFAOYSA-N
MW314.37 g/mol
LogP-1.01
Rot. Bonds7

About 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide

2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide (PubChem CID 106341715) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
PubChem CID106341715
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
SMILESCNS(=O)(=O)CCNC(=O)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H18N4O4S/c1-14-21(19,20)7-6-15-11(17)8-9-2-4-10(5-3-9)12(13)16-18/h2-5,14,18H,6-8H2,1H3,(H2,13,16)(H,15,17)
InChIKeyLKRHHWABOOQRMW-UHFFFAOYSA-N
XLogP-1.01
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
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

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 106240241
4-amino-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106332797
4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 76927606
4-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)benzamide
CID 76930247
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
4-[2-(methylsulfamoyl)ethylcarbamoyl]benzoic acid
CID 106341777
N-[2-(methylsulfamoyl)ethyl]-4-sulfanylbenzamide
CID 114175650
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 77001198
2-[4-(aminomethyl)phenyl]-N-[2-(ethylsulfamoyl)ethyl]acetamide
CID 106333121
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107420165

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide (CID 106341715) is 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide is CNS(=O)(=O)CCNC(=O)Cc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide?
The InChIKey is LKRHHWABOOQRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-14-21(19,20)7-6-15-11(17)8-9-2-4-10(5-3-9)12(13)16-18/h2-5,14,18H,6-8H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide?
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide has a molecular weight of 314.37 g/mol, XLogP of -1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide is sourced from PubChem (CID 106341715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).