ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate

C11H16N4O5S — CID 114465943

IUPACethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C11H16N4O5S/c1-2-20-11(16)15-21(18,19)13-7-8-4-3-5-9(6-8)10(12)14-17/h3-6,13,17H,2,7H2,1H3,(H2,12,14)(H,15,16)
InChIKeyAREHYRSIJYGACK-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.14
Rot. Bonds6

About ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate

ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate (PubChem CID 114465943) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate
PubChem CID114465943
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Nameethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)NCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C11H16N4O5S/c1-2-20-11(16)15-21(18,19)13-7-8-4-3-5-9(6-8)10(12)14-17/h3-6,13,17H,2,7H2,1H3,(H2,12,14)(H,15,16)
InChIKeyAREHYRSIJYGACK-UHFFFAOYSA-N
XLogP-0.14
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
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

N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
ethyl N-[(3-methylphenyl)methylsulfonyl]carbamate
CID 175275781
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
CID 77030886
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate?
The IUPAC name of ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate (CID 114465943) is ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)NCc1cccc(/C(N)=N/O)c1.
What is the InChIKey of ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate?
The InChIKey is AREHYRSIJYGACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-2-20-11(16)15-21(18,19)13-7-8-4-3-5-9(6-8)10(12)14-17/h3-6,13,17H,2,7H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate?
ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate has a molecular weight of 316.34 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate is sourced from PubChem (CID 114465943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).