ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate

C12H15FN2O6S — CID 132501069

IUPACethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate
SMILESCCOC(=O)NN(C(=O)OCC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O6S/c1-3-20-11(16)14-15(12(17)21-4-2)22(18,19)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyFYPPDBCMUYYDEA-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.63
Rot. Bonds4

About ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate

ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate (PubChem CID 132501069) has the molecular formula C12H15FN2O6S and a molecular weight of 334.33 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate
PubChem CID132501069
Molecular FormulaC12H15FN2O6S
Molecular Weight334.33 g/mol
Exact Mass334.06
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate
SMILESCCOC(=O)NN(C(=O)OCC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O6S/c1-3-20-11(16)14-15(12(17)21-4-2)22(18,19)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyFYPPDBCMUYYDEA-UHFFFAOYSA-N
XLogP1.63
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate (CID 132501069) is ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate is CCOC(=O)NN(C(=O)OCC)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate?
The InChIKey is FYPPDBCMUYYDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O6S/c1-3-20-11(16)14-15(12(17)21-4-2)22(18,19)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate?
ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate has a molecular weight of 334.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-(4-fluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 132501069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).