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

C11H16N4O5S — CID 114465982

IUPACethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(C)c1ccccc1/C(N)=N/O
InChIInChI=1S/C11H16N4O5S/c1-3-20-11(16)14-21(18,19)15(2)9-7-5-4-6-8(9)10(12)13-17/h4-7,17H,3H2,1-2H3,(H2,12,13)(H,14,16)
InChIKeyXDHNRPACJLQELD-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.21
Rot. Bonds5

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

ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate (PubChem CID 114465982) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
PubChem CID114465982
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Nameethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(C)c1ccccc1/C(N)=N/O
InChIInChI=1S/C11H16N4O5S/c1-3-20-11(16)14-21(18,19)15(2)9-7-5-4-6-8(9)10(12)13-17/h4-7,17H,3H2,1-2H3,(H2,12,13)(H,14,16)
InChIKeyXDHNRPACJLQELD-UHFFFAOYSA-N
XLogP0.21
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.21
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

methyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate
CID 114465981
ethyl 2-(N'-hydroxycarbamimidoyl)benzoate
CID 86745772
ethyl N-[(2-aminophenyl)-ethylsulfamoyl]carbamate
CID 114461695
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylheptanamide
CID 114753751
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211661
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate
CID 136827551
N'-hydroxy-2-[methyl(pentyl)amino]benzenecarboximidamide
CID 43294941
ethyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylsulfamoyl]carbamate
CID 114465943
2-[ethyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 43268814
ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
CID 107366642

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
The IUPAC name of ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate (CID 114465982) is ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)N(C)c1ccccc1/C(N)=N/O.
What is the InChIKey of ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
The InChIKey is XDHNRPACJLQELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-3-20-11(16)14-21(18,19)15(2)9-7-5-4-6-8(9)10(12)13-17/h4-7,17H,3H2,1-2H3,(H2,12,13)(H,14,16).
What are the key properties of ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate?
ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate has a molecular weight of 316.34 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylsulfamoyl]carbamate is sourced from PubChem (CID 114465982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).