methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate

C13H12F2N2O4S — CID 20938627

IUPACmethyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1C
InChIInChI=1S/C13H12F2N2O4S/c1-17-7-9(6-12(17)13(18)21-2)22(19,20)16-8-3-4-10(14)11(15)5-8/h3-7,16H,1-2H3
InChIKeyJWXBOYYNSDJJMX-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.89
Rot. Bonds4

About methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 20938627) has the molecular formula C13H12F2N2O4S and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID20938627
Molecular FormulaC13H12F2N2O4S
Molecular Weight330.31 g/mol
Exact Mass330.05
IUPAC Namemethyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1C
InChIInChI=1S/C13H12F2N2O4S/c1-17-7-9(6-12(17)13(18)21-2)22(19,20)16-8-3-4-10(14)11(15)5-8/h3-7,16H,1-2H3
InChIKeyJWXBOYYNSDJJMX-UHFFFAOYSA-N
XLogP1.89
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 20938627) is methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)c(F)c2)cn1C.
What is the InChIKey of methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is JWXBOYYNSDJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4S/c1-17-7-9(6-12(17)13(18)21-2)22(19,20)16-8-3-4-10(14)11(15)5-8/h3-7,16H,1-2H3.
What are the key properties of methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-difluorophenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 20938627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).