N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide

C13H9Br2ClFNO2S — CID 169371289

IUPACN-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Cl)cc(Br)c(F)c2Br)cc1
InChIInChI=1S/C13H9Br2ClFNO2S/c1-7-2-4-8(5-3-7)21(19,20)18-13-10(16)6-9(14)12(17)11(13)15/h2-6,18H,1H3
InChIKeyVPASEKXXUKUEKA-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.11
Rot. Bonds3

About N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide

N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 169371289) has the molecular formula C13H9Br2ClFNO2S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID169371289
Molecular FormulaC13H9Br2ClFNO2S
Molecular Weight457.55 g/mol
Exact Mass454.84
IUPAC NameN-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(Cl)cc(Br)c(F)c2Br)cc1
InChIInChI=1S/C13H9Br2ClFNO2S/c1-7-2-4-8(5-3-7)21(19,20)18-13-10(16)6-9(14)12(17)11(13)15/h2-6,18H,1H3
InChIKeyVPASEKXXUKUEKA-UHFFFAOYSA-N
XLogP5.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dibromo-6-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169370736
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356
N-(4-amino-2-chloro-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828237
N-(2-bromo-3-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371227
4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide
CID 83078624
N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370068
5-bromo-2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373142
N-(4-amino-2-bromo-6-methylphenyl)-4-methylbenzenesulfonamide
CID 100828238
N-(2,4-dichloro-6-iodophenyl)-4-methylbenzenesulfonamide
CID 169369916
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
4-bromo-N-(2-chloro-4,6-difluorophenyl)-3-methylbenzenesulfonamide
CID 82886303
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide (CID 169371289) is N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(Cl)cc(Br)c(F)c2Br)cc1.
What is the InChIKey of N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is VPASEKXXUKUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClFNO2S/c1-7-2-4-8(5-3-7)21(19,20)18-13-10(16)6-9(14)12(17)11(13)15/h2-6,18H,1H3.
What are the key properties of N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide?
N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-6-chloro-3-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 169371289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).