N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide

C18H11BrCl3NO4S — CID 25042343

IUPACN-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESO=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3c21
InChIInChI=1S/C18H11BrCl3NO4S/c19-10-5-8(4-9-17-14(24)2-1-3-15(17)27-18(9)10)23-28(25,26)16-7-12(21)11(20)6-13(16)22/h4-7,23H,1-3H2
InChIKeySOOUYBYLGQKMFB-UHFFFAOYSA-N
MW523.62 g/mol
LogP6.48
Rot. Bonds3

About N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide

N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide (PubChem CID 25042343) has the molecular formula C18H11BrCl3NO4S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
PubChem CID25042343
Molecular FormulaC18H11BrCl3NO4S
Molecular Weight523.62 g/mol
Exact Mass520.87
IUPAC NameN-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
SMILESO=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3c21
InChIInChI=1S/C18H11BrCl3NO4S/c19-10-5-8(4-9-17-14(24)2-1-3-15(17)27-18(9)10)23-28(25,26)16-7-12(21)11(20)6-13(16)22/h4-7,23H,1-3H2
InChIKeySOOUYBYLGQKMFB-UHFFFAOYSA-N
XLogP6.48
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-4-chloro-3-methylbenzenesulfonamide
CID 6620840
N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2-methylbenzenesulfonamide
CID 15996493
2,5-dichloro-N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)benzenesulfonamide
CID 2355048
2,4,5-trichloro-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 22773572
2-chloro-N-(4-chloro-6,7,8,9-tetrahydrodibenzofuran-2-yl)-5-nitrobenzenesulfonamide
CID 4990147
2,4,5-trichloro-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202651
N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
CID 25043002
N-(4-chloro-7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)-3-nitrobenzenesulfonamide
CID 2887559
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-2,4,5-trichlorobenzenesulfonamide
CID 1304958
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
2,4,5-trichloro-N-(3-hydroxyphenyl)benzenesulfonamide
CID 39845466
2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 25035364

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide (CID 25042343) is N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide is O=C1CCCc2oc3c(Br)cc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)cc3c21.
What is the InChIKey of N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is SOOUYBYLGQKMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl3NO4S/c19-10-5-8(4-9-17-14(24)2-1-3-15(17)27-18(9)10)23-28(25,26)16-7-12(21)11(20)6-13(16)22/h4-7,23H,1-3H2.
What are the key properties of N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide?
N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 523.62 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 25042343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).