3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide

C15H12BrF3N2O6S — CID 155597916

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide
SMILESCNC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H12BrF3N2O6S/c1-20-14(24)9-5-8(27-15(17,18)19)6-10(13(9)23)21-28(25,26)12-4-7(16)2-3-11(12)22/h2-6,21-23H,1H3,(H,20,24)
InChIKeyNJFASQRNNJQREJ-UHFFFAOYSA-N
MW485.23 g/mol
LogP2.92
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide (PubChem CID 155597916) has the molecular formula C15H12BrF3N2O6S and a molecular weight of 485.23 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide
PubChem CID155597916
Molecular FormulaC15H12BrF3N2O6S
Molecular Weight485.23 g/mol
Exact Mass483.96
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide
SMILESCNC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H12BrF3N2O6S/c1-20-14(24)9-5-8(27-15(17,18)19)6-10(13(9)23)21-28(25,26)12-4-7(16)2-3-11(12)22/h2-6,21-23H,1H3,(H,20,24)
InChIKeyNJFASQRNNJQREJ-UHFFFAOYSA-N
XLogP2.92
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.23
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide (CID 155597916) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide is CNC(=O)c1cc(OC(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide?
The InChIKey is NJFASQRNNJQREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O6S/c1-20-14(24)9-5-8(27-15(17,18)19)6-10(13(9)23)21-28(25,26)12-4-7(16)2-3-11(12)22/h2-6,21-23H,1H3,(H,20,24).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide has a molecular weight of 485.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-methyl-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 155597916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).