5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid

C20H13BrF3NO4S — CID 171350889

IUPAC5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H13BrF3NO4S/c21-15-7-10-18(17(11-15)19(26)27)25-30(28,29)16-8-3-13(4-9-16)12-1-5-14(6-2-12)20(22,23)24/h1-11,25H,(H,26,27)
InChIKeyFJEWMZOLEPWXQF-UHFFFAOYSA-N
MW500.29 g/mol
LogP5.63
Rot. Bonds5

About 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid

5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 171350889) has the molecular formula C20H13BrF3NO4S and a molecular weight of 500.29 g/mol. Its IUPAC name is 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid
PubChem CID171350889
Molecular FormulaC20H13BrF3NO4S
Molecular Weight500.29 g/mol
Exact Mass498.97
IUPAC Name5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H13BrF3NO4S/c21-15-7-10-18(17(11-15)19(26)27)25-30(28,29)16-8-3-13(4-9-16)12-1-5-14(6-2-12)20(22,23)24/h1-11,25H,(H,26,27)
InChIKeyFJEWMZOLEPWXQF-UHFFFAOYSA-N
XLogP5.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.29
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid (CID 171350889) is 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid is O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is FJEWMZOLEPWXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3NO4S/c21-15-7-10-18(17(11-15)19(26)27)25-30(28,29)16-8-3-13(4-9-16)12-1-5-14(6-2-12)20(22,23)24/h1-11,25H,(H,26,27).
What are the key properties of 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid?
5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 500.29 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 171350889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).