methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C21H19F3N2O4S — CID 155271570

IUPACmethyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccc[nH]1
InChIInChI=1S/C21H19F3N2O4S/c1-3-13-6-7-14(20(27)30-2)11-19(13)31(28,29)26-18-12-15(21(22,23)24)8-9-16(18)17-5-4-10-25-17/h4-12,25-26H,3H2,1-2H3
InChIKeyMDJWJRNENWSBJE-UHFFFAOYSA-N
MW452.45 g/mol
LogP4.85
Rot. Bonds6

About methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate

methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155271570) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155271570
Molecular FormulaC21H19F3N2O4S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Namemethyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccc[nH]1
InChIInChI=1S/C21H19F3N2O4S/c1-3-13-6-7-14(20(27)30-2)11-19(13)31(28,29)26-18-12-15(21(22,23)24)8-9-16(18)17-5-4-10-25-17/h4-12,25-26H,3H2,1-2H3
InChIKeyMDJWJRNENWSBJE-UHFFFAOYSA-N
XLogP4.85
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155271570) is methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-c1ccc[nH]1.
What is the InChIKey of methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is MDJWJRNENWSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c1-3-13-6-7-14(20(27)30-2)11-19(13)31(28,29)26-18-12-15(21(22,23)24)8-9-16(18)17-5-4-10-25-17/h4-12,25-26H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 452.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-[[2-(1H-pyrrol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).