ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate

C11H14F4N2O5S — CID 175092780

IUPACethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)c(S(=O)(=O)NC(CO)C(F)(F)F)cn1C
InChIInChI=1S/C11H14F4N2O5S/c1-3-22-10(19)9-8(12)6(4-17(9)2)23(20,21)16-7(5-18)11(13,14)15/h4,7,16,18H,3,5H2,1-2H3
InChIKeyPRWRFNOYZHRZTO-UHFFFAOYSA-N
MW362.30 g/mol
LogP0.54
Rot. Bonds6

About ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate

ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate (PubChem CID 175092780) has the molecular formula C11H14F4N2O5S and a molecular weight of 362.30 g/mol. Its IUPAC name is ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
PubChem CID175092780
Molecular FormulaC11H14F4N2O5S
Molecular Weight362.30 g/mol
Exact Mass362.06
IUPAC Nameethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)c(S(=O)(=O)NC(CO)C(F)(F)F)cn1C
InChIInChI=1S/C11H14F4N2O5S/c1-3-22-10(19)9-8(12)6(4-17(9)2)23(20,21)16-7(5-18)11(13,14)15/h4,7,16,18H,3,5H2,1-2H3
InChIKeyPRWRFNOYZHRZTO-UHFFFAOYSA-N
XLogP0.54
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3-fluoro-1-methyl-4-[[3-(trifluoromethyl)oxetan-3-yl]sulfamoyl]pyrrole-2-carboxylate
CID 135359129
2-(5-ethoxycarbonyl-4-fluoro-1-methylpyrrol-3-yl)-2-oxoacetic acid
CID 121409825
4-chloro-1,5-dimethyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrrole-3-sulfonamide
CID 158478306
ethyl 3-ethenyl-1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 146607723
methyl 3-bromo-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 121294844
methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
ethyl 3-chloro-4-chlorosulfonyl-1-methylpyrrole-2-carboxylate;ethyl 3-chloro-1-methyl-4-sulfamoylpyrrole-2-carboxylate;methane
CID 158210903
1-ethyl-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrrole-3-sulfonamide
CID 174886382
ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576
ethyl 3-chloro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 121294963
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-3-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123178865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate (CID 175092780) is ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(F)c(S(=O)(=O)NC(CO)C(F)(F)F)cn1C.
What is the InChIKey of ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate?
The InChIKey is PRWRFNOYZHRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O5S/c1-3-22-10(19)9-8(12)6(4-17(9)2)23(20,21)16-7(5-18)11(13,14)15/h4,7,16,18H,3,5H2,1-2H3.
What are the key properties of ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate?
ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate has a molecular weight of 362.30 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-methyl-4-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)sulfamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 175092780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).