ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate

C12H15F3N2O4S — CID 118295496

IUPACethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCC2(F)F)c1F
InChIInChI=1S/C12H15F3N2O4S/c1-3-21-11(18)9-8(13)10(6(2)16-9)22(19,20)17-7-4-5-12(7,14)15/h7,16-17H,3-5H2,1-2H3
InChIKeyOCNQORDSXJGPCQ-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.71
Rot. Bonds5

About ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate

ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 118295496) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID118295496
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Nameethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCC2(F)F)c1F
InChIInChI=1S/C12H15F3N2O4S/c1-3-21-11(18)9-8(13)10(6(2)16-9)22(19,20)17-7-4-5-12(7,14)15/h7,16-17H,3-5H2,1-2H3
InChIKeyOCNQORDSXJGPCQ-UHFFFAOYSA-N
XLogP1.71
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate (CID 118295496) is ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CCC2(F)F)c1F.
What is the InChIKey of ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is OCNQORDSXJGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4S/c1-3-21-11(18)9-8(13)10(6(2)16-9)22(19,20)17-7-4-5-12(7,14)15/h7,16-17H,3-5H2,1-2H3.
What are the key properties of ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 340.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,2-difluorocyclobutyl)sulfamoyl]-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 118295496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).