N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide

C16H9BrF3NO4S — CID 30713382

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)c(C(F)(F)F)c3)ccc2o1
InChIInChI=1S/C16H9BrF3NO4S/c17-13-4-2-10(8-12(13)16(18,19)20)21-26(23,24)11-3-5-14-9(7-11)1-6-15(22)25-14/h1-8,21H
InChIKeyRGIRIFRVQOPGMQ-UHFFFAOYSA-N
MW448.22 g/mol
LogP4.38
Rot. Bonds3

About N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide (PubChem CID 30713382) has the molecular formula C16H9BrF3NO4S and a molecular weight of 448.22 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide
PubChem CID30713382
Molecular FormulaC16H9BrF3NO4S
Molecular Weight448.22 g/mol
Exact Mass446.94
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide
SMILESO=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)c(C(F)(F)F)c3)ccc2o1
InChIInChI=1S/C16H9BrF3NO4S/c17-13-4-2-10(8-12(13)16(18,19)20)21-26(23,24)11-3-5-14-9(7-11)1-6-15(22)25-14/h1-8,21H
InChIKeyRGIRIFRVQOPGMQ-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

4-bromo-N-(2-oxochromen-6-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 166194070
4-methyl-N-(2-oxochromen-6-yl)benzenesulfonamide
CID 10425832
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3858047
N-[4-[(2-oxochromen-6-yl)sulfonylamino]phenyl]acetamide
CID 18524688
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976
4-bromo-N-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000566
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
N-[4-[(2-oxochromen-6-yl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 134040472
4-bromo-N-(3,5-difluorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000747
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxochromene-6-sulfonamide
CID 30784509
N-methyl-2-oxochromene-6-sulfonamide
CID 43245047

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide (CID 30713382) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide is O=c1ccc2cc(S(=O)(=O)Nc3ccc(Br)c(C(F)(F)F)c3)ccc2o1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide?
The InChIKey is RGIRIFRVQOPGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO4S/c17-13-4-2-10(8-12(13)16(18,19)20)21-26(23,24)11-3-5-14-9(7-11)1-6-15(22)25-14/h1-8,21H.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide 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 N-[4-bromo-3-(trifluoromethyl)phenyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 30713382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).