methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate

C13H13FN2O4S — CID 22515713

IUPACmethyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cn1C
InChIInChI=1S/C13H13FN2O4S/c1-16-8-11(7-12(16)13(17)20-2)21(18,19)15-10-5-3-9(14)4-6-10/h3-8,15H,1-2H3
InChIKeyJNTITMFXTWBTSX-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 22515713) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID22515713
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Namemethyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cn1C
InChIInChI=1S/C13H13FN2O4S/c1-16-8-11(7-12(16)13(17)20-2)21(18,19)15-10-5-3-9(14)4-6-10/h3-8,15H,1-2H3
InChIKeyJNTITMFXTWBTSX-UHFFFAOYSA-N
XLogP1.75
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 22515713) is methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cn1C.
What is the InChIKey of methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is JNTITMFXTWBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-16-8-11(7-12(16)13(17)20-2)21(18,19)15-10-5-3-9(14)4-6-10/h3-8,15H,1-2H3.
What are the key properties of methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).