ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate

C11H15FN4O4S — CID 114467365

IUPACethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNS(=O)(=O)NC(=O)OCC)c(F)c1
InChIInChI=1S/C11H15FN4O4S/c1-2-20-11(17)16-21(18,19)15-6-8-4-3-7(10(13)14)5-9(8)12/h3-5,15H,2,6H2,1H3,(H3,13,14)(H,16,17)
InChIKeyMDLRFJNXEFQKAO-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.19
Rot. Bonds6

About ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate

ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate (PubChem CID 114467365) has the molecular formula C11H15FN4O4S and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate
PubChem CID114467365
Molecular FormulaC11H15FN4O4S
Molecular Weight318.33 g/mol
Exact Mass318.08
IUPAC Nameethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNS(=O)(=O)NC(=O)OCC)c(F)c1
InChIInChI=1S/C11H15FN4O4S/c1-2-20-11(17)16-21(18,19)15-6-8-4-3-7(10(13)14)5-9(8)12/h3-5,15H,2,6H2,1H3,(H3,13,14)(H,16,17)
InChIKeyMDLRFJNXEFQKAO-UHFFFAOYSA-N
XLogP0.19
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.19
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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Related Compounds

CID 153286906
CID 153286906
2,2,2-trifluoroethyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate
CID 172771503
2-methylpropyl N-[(4-carbamimidoyl-2-fluorophenyl)methyl]carbamate
CID 64405776
ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methyl]carbamate
CID 64406404
propan-2-yl N-[(4-carbamimidoyl-2-fluorophenyl)methyl]carbamate
CID 64406823
methyl N-[(4-carbamimidoyl-2-fluorophenyl)methyl]carbamate
CID 64406824
3-Fluoro-4-[(2-methoxyethylsulfonylamino)methyl]benzenecarboximidamide
CID 64407990
3-Fluoro-4-[(3-methoxypropylsulfonylamino)methyl]benzenecarboximidamide
CID 64407991
4-[(Dimethylsulfamoylamino)methyl]-3-fluorobenzenecarboximidamide
CID 64408404
4-[(Ethylsulfamoylamino)methyl]-3-fluorobenzenecarboximidamide
CID 113637749
propan-2-yl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
CID 114461410
ethyl N-[[4-(aminomethyl)-2-fluorophenyl]methylsulfamoyl]carbamate
CID 114461411

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate?
The IUPAC name of ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate (CID 114467365) is ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate?
The canonical SMILES for ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate is [H]/N=C(\N)c1ccc(CNS(=O)(=O)NC(=O)OCC)c(F)c1.
What is the InChIKey of ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate?
The InChIKey is MDLRFJNXEFQKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O4S/c1-2-20-11(17)16-21(18,19)15-6-8-4-3-7(10(13)14)5-9(8)12/h3-5,15H,2,6H2,1H3,(H3,13,14)(H,16,17).
What are the key properties of ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate?
ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate has a molecular weight of 318.33 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-carbamimidoyl-2-fluorophenyl)methylsulfamoyl]carbamate is sourced from PubChem (CID 114467365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).