ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate

C10H13FN4O4S — CID 114467334

IUPACethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate
SMILES[H]/N=C(\N)c1c(F)cccc1NS(=O)(=O)NC(=O)OCC
InChIInChI=1S/C10H13FN4O4S/c1-2-19-10(16)15-20(17,18)14-7-5-3-4-6(11)8(7)9(12)13/h3-5,14H,2H2,1H3,(H3,12,13)(H,15,16)
InChIKeyKURGEVMCRQNVJN-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.51
Rot. Bonds5

About ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate

ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate (PubChem CID 114467334) has the molecular formula C10H13FN4O4S and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate
PubChem CID114467334
Molecular FormulaC10H13FN4O4S
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC Nameethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate
SMILES[H]/N=C(\N)c1c(F)cccc1NS(=O)(=O)NC(=O)OCC
InChIInChI=1S/C10H13FN4O4S/c1-2-19-10(16)15-20(17,18)14-7-5-3-4-6(11)8(7)9(12)13/h3-5,14H,2H2,1H3,(H3,12,13)(H,15,16)
InChIKeyKURGEVMCRQNVJN-UHFFFAOYSA-N
XLogP0.51
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate?
The IUPAC name of ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate (CID 114467334) is ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate is [H]/N=C(\N)c1c(F)cccc1NS(=O)(=O)NC(=O)OCC.
What is the InChIKey of ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate?
The InChIKey is KURGEVMCRQNVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O4S/c1-2-19-10(16)15-20(17,18)14-7-5-3-4-6(11)8(7)9(12)13/h3-5,14H,2H2,1H3,(H3,12,13)(H,15,16).
What are the key properties of ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate?
ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate has a molecular weight of 304.30 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate is sourced from PubChem (CID 114467334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).