methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate

C25H21FN2O5S2 — CID 155272068

IUPACmethyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)ccc2-c2ccc(F)s2)c1
InChIInChI=1S/C25H21FN2O5S2/c1-14-20(13-27-33-14)16-5-8-19(22-9-10-24(26)34-22)21(11-16)28-35(30,31)23-12-17(25(29)32-2)6-7-18(23)15-3-4-15/h5-13,15,28H,3-4H2,1-2H3
InChIKeyUFWYBNNHGLQCAJ-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.98
Rot. Bonds7

About methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate (PubChem CID 155272068) has the molecular formula C25H21FN2O5S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate
PubChem CID155272068
Molecular FormulaC25H21FN2O5S2
Molecular Weight512.58 g/mol
Exact Mass512.09
IUPAC Namemethyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)ccc2-c2ccc(F)s2)c1
InChIInChI=1S/C25H21FN2O5S2/c1-14-20(13-27-33-14)16-5-8-19(22-9-10-24(26)34-22)21(11-16)28-35(30,31)23-12-17(25(29)32-2)6-7-18(23)15-3-4-15/h5-13,15,28H,3-4H2,1-2H3
InChIKeyUFWYBNNHGLQCAJ-UHFFFAOYSA-N
XLogP5.98
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate (CID 155272068) is methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)ccc2-c2ccc(F)s2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is UFWYBNNHGLQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S2/c1-14-20(13-27-33-14)16-5-8-19(22-9-10-24(26)34-22)21(11-16)28-35(30,31)23-12-17(25(29)32-2)6-7-18(23)15-3-4-15/h5-13,15,28H,3-4H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 512.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155272068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).