ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate

C16H22FN3O6S — CID 140762637

IUPACethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)c(S(=O)(=O)NC(C)(CO)Cc2cc(C)on2)cn1C
InChIInChI=1S/C16H22FN3O6S/c1-5-25-15(22)14-13(17)12(8-20(14)4)27(23,24)19-16(3,9-21)7-11-6-10(2)26-18-11/h6,8,19,21H,5,7,9H2,1-4H3
InChIKeyUGAYSUCSTYBTHU-UHFFFAOYSA-N
MW403.43 g/mol
LogP0.91
Rot. Bonds8

About ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate

ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 140762637) has the molecular formula C16H22FN3O6S and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID140762637
Molecular FormulaC16H22FN3O6S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Nameethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(F)c(S(=O)(=O)NC(C)(CO)Cc2cc(C)on2)cn1C
InChIInChI=1S/C16H22FN3O6S/c1-5-25-15(22)14-13(17)12(8-20(14)4)27(23,24)19-16(3,9-21)7-11-6-10(2)26-18-11/h6,8,19,21H,5,7,9H2,1-4H3
InChIKeyUGAYSUCSTYBTHU-UHFFFAOYSA-N
XLogP0.91
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 140762637) is ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(F)c(S(=O)(=O)NC(C)(CO)Cc2cc(C)on2)cn1C.
What is the InChIKey of ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is UGAYSUCSTYBTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O6S/c1-5-25-15(22)14-13(17)12(8-20(14)4)27(23,24)19-16(3,9-21)7-11-6-10(2)26-18-11/h6,8,19,21H,5,7,9H2,1-4H3.
What are the key properties of ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[[1-hydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 140762637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).