4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid

C23H14ClF3N2O5S — CID 155007664

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C23H14ClF3N2O5S/c24-17-8-4-7-16(23(25,26)27)18(17)19-20(21(34-28-19)13-5-2-1-3-6-13)29-35(32,33)15-11-9-14(10-12-15)22(30)31/h1-12,29H,(H,30,31)
InChIKeyCDCORNBNDPJXBY-UHFFFAOYSA-N
MW522.89 g/mol
LogP6.18
Rot. Bonds6

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid (PubChem CID 155007664) has the molecular formula C23H14ClF3N2O5S and a molecular weight of 522.89 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid
PubChem CID155007664
Molecular FormulaC23H14ClF3N2O5S
Molecular Weight522.89 g/mol
Exact Mass522.03
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C23H14ClF3N2O5S/c24-17-8-4-7-16(23(25,26)27)18(17)19-20(21(34-28-19)13-5-2-1-3-6-13)29-35(32,33)15-11-9-14(10-12-15)22(30)31/h1-12,29H,(H,30,31)
InChIKeyCDCORNBNDPJXBY-UHFFFAOYSA-N
XLogP6.18
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid (CID 155007664) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid?
The InChIKey is CDCORNBNDPJXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O5S/c24-17-8-4-7-16(23(25,26)27)18(17)19-20(21(34-28-19)13-5-2-1-3-6-13)29-35(32,33)15-11-9-14(10-12-15)22(30)31/h1-12,29H,(H,30,31).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid has a molecular weight of 522.89 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).