methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate

C12H11FN2O4S2 — CID 43604954

IUPACmethyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H11FN2O4S2/c1-19-12(16)11-10(4-5-20-11)21(17,18)15-9-6-7(14)2-3-8(9)13/h2-6,15H,14H2,1H3
InChIKeyXNVGYSAKAOLMDB-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 43604954) has the molecular formula C12H11FN2O4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID43604954
Molecular FormulaC12H11FN2O4S2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Namemethyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H11FN2O4S2/c1-19-12(16)11-10(4-5-20-11)21(17,18)15-9-6-7(14)2-3-8(9)13/h2-6,15H,14H2,1H3
InChIKeyXNVGYSAKAOLMDB-UHFFFAOYSA-N
XLogP2.06
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate (CID 43604954) is methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1cc(N)ccc1F.
What is the InChIKey of methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is XNVGYSAKAOLMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S2/c1-19-12(16)11-10(4-5-20-11)21(17,18)15-9-6-7(14)2-3-8(9)13/h2-6,15H,14H2,1H3.
What are the key properties of methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2-fluorophenyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 43604954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).