4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide

C16H9BrF3NO4S — CID 166194070

IUPAC4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=c1ccc2cc(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)ccc2o1
InChIInChI=1S/C16H9BrF3NO4S/c17-10-2-5-14(12(8-10)16(18,19)20)26(23,24)21-11-3-4-13-9(7-11)1-6-15(22)25-13/h1-8,21H
InChIKeyDRCNQRTWCOIENN-UHFFFAOYSA-N
MW448.22 g/mol
LogP4.38
Rot. Bonds3

About 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide

4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 166194070) has the molecular formula C16H9BrF3NO4S and a molecular weight of 448.22 g/mol. Its IUPAC name is 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID166194070
Molecular FormulaC16H9BrF3NO4S
Molecular Weight448.22 g/mol
Exact Mass446.94
IUPAC Name4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=c1ccc2cc(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)ccc2o1
InChIInChI=1S/C16H9BrF3NO4S/c17-10-2-5-14(12(8-10)16(18,19)20)26(23,24)21-11-3-4-13-9(7-11)1-6-15(22)25-13/h1-8,21H
InChIKeyDRCNQRTWCOIENN-UHFFFAOYSA-N
XLogP4.38
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide
CID 30713382
2-(difluoromethyl)-4-methoxy-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 166397290
4-methyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 10425832
2,3,5,6-tetramethyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 60578994
2-(2,2-difluoroethoxy)-N-(2-oxochromen-6-yl)pyridine-3-sulfonamide
CID 166230506
5-fluoro-N-(2-oxochromen-6-yl)-1-phenylpyrazole-4-sulfonamide
CID 166397251
2-methyl-5-nitro-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 55865536
2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134133803
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide
CID 30784509
N-[4-[(2-oxochromen-6-yl)sulfonylamino]phenyl]acetamide
CID 18524688
N-(2-aminoethyl)-4-bromo-2-(trifluoromethyl)benzenesulfonamide
CID 100648205
N-[4-methoxy-3-[(2-methylphenyl)sulfamoyl]phenyl]-2-oxochromene-6-sulfonamide
CID 156580163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 166194070) is 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide is O=c1ccc2cc(NS(=O)(=O)c3ccc(Br)cc3C(F)(F)F)ccc2o1.
What is the InChIKey of 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DRCNQRTWCOIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO4S/c17-10-2-5-14(12(8-10)16(18,19)20)26(23,24)21-11-3-4-13-9(7-11)1-6-15(22)25-13/h1-8,21H.
What are the key properties of 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 448.22 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166194070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).