4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid

C25H24F2N2O6S — CID 167445029

IUPAC4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(OC2CC(F)(F)C2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-c1cnoc1C
InChIInChI=1S/C25H24F2N2O6S/c1-13-7-22(34-17-10-25(26,27)11-17)21(9-19(13)20-12-28-35-14(20)2)29-36(32,33)23-8-16(24(30)31)5-6-18(23)15-3-4-15/h5-9,12,15,17,29H,3-4,10-11H2,1-2H3,(H,30,31)
InChIKeyWMAZPBAPCZAHEB-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.51
Rot. Bonds8

About 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 167445029) has the molecular formula C25H24F2N2O6S and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID167445029
Molecular FormulaC25H24F2N2O6S
Molecular Weight518.54 g/mol
Exact Mass518.13
IUPAC Name4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(OC2CC(F)(F)C2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-c1cnoc1C
InChIInChI=1S/C25H24F2N2O6S/c1-13-7-22(34-17-10-25(26,27)11-17)21(9-19(13)20-12-28-35-14(20)2)29-36(32,33)23-8-16(24(30)31)5-6-18(23)15-3-4-15/h5-9,12,15,17,29H,3-4,10-11H2,1-2H3,(H,30,31)
InChIKeyWMAZPBAPCZAHEB-UHFFFAOYSA-N
XLogP5.51
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid (CID 167445029) is 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid is Cc1cc(OC2CC(F)(F)C2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-c1cnoc1C.
What is the InChIKey of 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is WMAZPBAPCZAHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O6S/c1-13-7-22(34-17-10-25(26,27)11-17)21(9-19(13)20-12-28-35-14(20)2)29-36(32,33)23-8-16(24(30)31)5-6-18(23)15-3-4-15/h5-9,12,15,17,29H,3-4,10-11H2,1-2H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 518.54 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-(3,3-difluorocyclobutyl)oxy-4-methyl-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 167445029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).