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

C22H19F3N2O4S — CID 155271238

IUPACmethyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C22H19F3N2O4S/c1-31-21(28)15-6-8-17(14-4-5-14)20(12-15)32(29,30)26-18-13-16(22(23,24)25)7-9-19(18)27-10-2-3-11-27/h2-3,6-14,26H,4-5H2,1H3
InChIKeyPMALYKPLTBTOLM-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.96
Rot. Bonds6

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

methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 155271238) has the molecular formula C22H19F3N2O4S and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID155271238
Molecular FormulaC22H19F3N2O4S
Molecular Weight464.47 g/mol
Exact Mass464.10
IUPAC Namemethyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C22H19F3N2O4S/c1-31-21(28)15-6-8-17(14-4-5-14)20(12-15)32(29,30)26-18-13-16(22(23,24)25)7-9-19(18)27-10-2-3-11-27/h2-3,6-14,26H,4-5H2,1H3
InChIKeyPMALYKPLTBTOLM-UHFFFAOYSA-N
XLogP4.96
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 155271238) is methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is PMALYKPLTBTOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S/c1-31-21(28)15-6-8-17(14-4-5-14)20(12-15)32(29,30)26-18-13-16(22(23,24)25)7-9-19(18)27-10-2-3-11-27/h2-3,6-14,26H,4-5H2,1H3.
What are the key properties of methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 464.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).