3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid

C15H11BrF3NO5S — CID 55995653

IUPAC3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11BrF3NO5S/c1-25-12-3-2-10(16)7-13(12)26(23,24)20-11-5-8(14(21)22)4-9(6-11)15(17,18)19/h2-7,20H,1H3,(H,21,22)
InChIKeyTYJJKHKJGVGHPC-UHFFFAOYSA-N
MW454.22 g/mol
LogP3.98
Rot. Bonds5

About 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid

3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 55995653) has the molecular formula C15H11BrF3NO5S and a molecular weight of 454.22 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID55995653
Molecular FormulaC15H11BrF3NO5S
Molecular Weight454.22 g/mol
Exact Mass452.95
IUPAC Name3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11BrF3NO5S/c1-25-12-3-2-10(16)7-13(12)26(23,24)20-11-5-8(14(21)22)4-9(6-11)15(17,18)19/h2-7,20H,1H3,(H,21,22)
InChIKeyTYJJKHKJGVGHPC-UHFFFAOYSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid (CID 55995653) is 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid is COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is TYJJKHKJGVGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO5S/c1-25-12-3-2-10(16)7-13(12)26(23,24)20-11-5-8(14(21)22)4-9(6-11)15(17,18)19/h2-7,20H,1H3,(H,21,22).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid?
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 454.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 55995653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).