ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate

C16H17F3N2O4S — CID 53059225

IUPACethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H17F3N2O4S/c1-4-25-15(22)13-9(2)14(10(3)20-13)26(23,24)21-12-7-5-6-11(8-12)16(17,18)19/h5-8,20-21H,4H2,1-3H3
InChIKeyNBGRADDQXODVAN-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.63
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 53059225) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID53059225
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Nameethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H17F3N2O4S/c1-4-25-15(22)13-9(2)14(10(3)20-13)26(23,24)21-12-7-5-6-11(8-12)16(17,18)19/h5-8,20-21H,4H2,1-3H3
InChIKeyNBGRADDQXODVAN-UHFFFAOYSA-N
XLogP3.63
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
ethyl 3,5-dimethyl-4-[(2-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059260
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
3-(methanesulfonamido)-2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 60532916
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53059285
ethyl 3,5-dimethyl-4-[(2-methylpropan-2-yl)oxysulfamoyl]-1H-pyrrole-2-carboxylate
CID 82721255
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide;hydrochloride
CID 126460275
ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 5088845
ethyl 4-(furan-2-ylmethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059249
ethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53005280
ethyl 3,5-dimethyl-4-(oxetan-3-ylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 81424086
ethyl 4-[(3,4-difluorophenyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938481

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate (CID 53059225) is ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is NBGRADDQXODVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c1-4-25-15(22)13-9(2)14(10(3)20-13)26(23,24)21-12-7-5-6-11(8-12)16(17,18)19/h5-8,20-21H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 390.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53059225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).