ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate

C12H14F4N2O5S — CID 135359129

IUPACethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)c(S(=O)(=O)NC2(C(F)(F)F)COC2)cn1C
InChIInChI=1S/C12H14F4N2O5S/c1-3-23-10(19)9-8(13)7(4-18(9)2)24(20,21)17-11(5-22-6-11)12(14,15)16/h4,17H,3,5-6H2,1-2H3
InChIKeyZZOBPXNQCZVHSC-UHFFFAOYSA-N
MW374.31 g/mol
LogP0.95
Rot. Bonds5

About ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate

ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate (PubChem CID 135359129) has the molecular formula C12H14F4N2O5S and a molecular weight of 374.31 g/mol. Its IUPAC name is ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate
PubChem CID135359129
Molecular FormulaC12H14F4N2O5S
Molecular Weight374.31 g/mol
Exact Mass374.06
IUPAC Nameethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)c(S(=O)(=O)NC2(C(F)(F)F)COC2)cn1C
InChIInChI=1S/C12H14F4N2O5S/c1-3-23-10(19)9-8(13)7(4-18(9)2)24(20,21)17-11(5-22-6-11)12(14,15)16/h4,17H,3,5-6H2,1-2H3
InChIKeyZZOBPXNQCZVHSC-UHFFFAOYSA-N
XLogP0.95
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
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3-fluoro-N-(2-fluoro-4-pyridinyl)-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]sulfamoyl]pyrrole-2-carboxamide
CID 118302186
ethyl 3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylate
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ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
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ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
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ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
CID 146309317
ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxylate
CID 46271592
N-(2,3-difluoro-4-pyridinyl)-3-fluoro-1-methyl-4-[[1-(trifluoromethyl)cyclobutyl]methylsulfonyl]pyrrole-2-carboxamide
CID 147217618
methyl 3-chloro-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate (CID 135359129) is ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(F)c(S(=O)(=O)NC2(C(F)(F)F)COC2)cn1C.
What is the InChIKey of ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate?
The InChIKey is ZZOBPXNQCZVHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O5S/c1-3-23-10(19)9-8(13)7(4-18(9)2)24(20,21)17-11(5-22-6-11)12(14,15)16/h4,17H,3,5-6H2,1-2H3.
What are the key properties of ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate?
ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate has a molecular weight of 374.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 135359129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).