2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid

C22H15F3N2O5S — CID 142685055

IUPAC2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4cccc(C(F)(F)F)c4)nc3c2)cc1C(=O)O
InChIInChI=1S/C22H15F3N2O5S/c1-12-5-7-16(11-17(12)21(28)29)33(30,31)27-15-6-8-19-18(10-15)26-20(32-19)13-3-2-4-14(9-13)22(23,24)25/h2-11,27H,1H3,(H,28,29)
InChIKeyXNEAUZNDFICURU-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.32
Rot. Bonds5

About 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid

2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid (PubChem CID 142685055) has the molecular formula C22H15F3N2O5S and a molecular weight of 476.43 g/mol. Its IUPAC name is 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
PubChem CID142685055
Molecular FormulaC22H15F3N2O5S
Molecular Weight476.43 g/mol
Exact Mass476.07
IUPAC Name2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4cccc(C(F)(F)F)c4)nc3c2)cc1C(=O)O
InChIInChI=1S/C22H15F3N2O5S/c1-12-5-7-16(11-17(12)21(28)29)33(30,31)27-15-6-8-19-18(10-15)26-20(32-19)13-3-2-4-14(9-13)22(23,24)25/h2-11,27H,1H3,(H,28,29)
InChIKeyXNEAUZNDFICURU-UHFFFAOYSA-N
XLogP5.32
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid (CID 142685055) is 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4cccc(C(F)(F)F)c4)nc3c2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid?
The InChIKey is XNEAUZNDFICURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O5S/c1-12-5-7-16(11-17(12)21(28)29)33(30,31)27-15-6-8-19-18(10-15)26-20(32-19)13-3-2-4-14(9-13)22(23,24)25/h2-11,27H,1H3,(H,28,29).
What are the key properties of 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid?
2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid has a molecular weight of 476.43 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 142685055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).