methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate

C11H13FN2O6S — CID 18369152

IUPACmethyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate
SMILESCOC(=O)C(CCS(N)(=O)=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O6S/c1-20-11(15)9(4-5-21(13,18)19)8-3-2-7(14(16)17)6-10(8)12/h2-3,6,9H,4-5H2,1H3,(H2,13,18,19)
InChIKeyPFMSHEINRQDGSE-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.67
Rot. Bonds6

About methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate

methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate (PubChem CID 18369152) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate
PubChem CID18369152
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Namemethyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate
SMILESCOC(=O)C(CCS(N)(=O)=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H13FN2O6S/c1-20-11(15)9(4-5-21(13,18)19)8-3-2-7(14(16)17)6-10(8)12/h2-3,6,9H,4-5H2,1H3,(H2,13,18,19)
InChIKeyPFMSHEINRQDGSE-UHFFFAOYSA-N
XLogP0.67
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate?
The IUPAC name of methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate (CID 18369152) is methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate.
What is the SMILES notation for methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate?
The canonical SMILES for methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate is COC(=O)C(CCS(N)(=O)=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate?
The InChIKey is PFMSHEINRQDGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-20-11(15)9(4-5-21(13,18)19)8-3-2-7(14(16)17)6-10(8)12/h2-3,6,9H,4-5H2,1H3,(H2,13,18,19).
What are the key properties of methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate?
methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate has a molecular weight of 320.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-4-nitrophenyl)-4-sulfamoylbutanoate is sourced from PubChem (CID 18369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).