4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide

C13H9BrCl2FNO2S — CID 83078624

IUPAC4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2c(Cl)cc(F)cc2Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2FNO2S/c1-7-4-9(2-3-10(7)14)21(19,20)18-13-11(15)5-8(17)6-12(13)16/h2-6,18H,1H3
InChIKeyDJBHZTSAODLNRV-UHFFFAOYSA-N
MW413.10 g/mol
LogP5.00
Rot. Bonds3

About 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide

4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide (PubChem CID 83078624) has the molecular formula C13H9BrCl2FNO2S and a molecular weight of 413.10 g/mol. Its IUPAC name is 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide
PubChem CID83078624
Molecular FormulaC13H9BrCl2FNO2S
Molecular Weight413.10 g/mol
Exact Mass410.89
IUPAC Name4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2c(Cl)cc(F)cc2Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2FNO2S/c1-7-4-9(2-3-10(7)14)21(19,20)18-13-11(15)5-8(17)6-12(13)16/h2-6,18H,1H3
InChIKeyDJBHZTSAODLNRV-UHFFFAOYSA-N
XLogP5.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.10
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2-chloro-4,6-difluorophenyl)-3-methylbenzenesulfonamide
CID 82886303
4-bromo-3-methyl-N-(2,4,6-trichlorophenyl)benzenesulfonamide
CID 60650327
4-bromo-N-(3,5-difluorophenyl)-3-methylbenzenesulfonamide
CID 35940070
4-bromo-N-(3-fluorophenyl)-3-methylbenzenesulfonamide
CID 7938634
3-bromo-N-(2-bromo-6-chloro-4-fluorophenyl)benzenesulfonamide
CID 104922663
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
4-bromo-N-(5-bromo-2-fluorophenyl)-3-methylbenzenesulfonamide
CID 60824396
4-bromo-N-(3-chloro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 103943858
N-(2-bromo-6-chloro-4-fluorophenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 104922677
4-bromo-N-(2,4-dibromophenyl)-3-methylbenzenesulfonamide
CID 60640730
4-bromo-3-methyl-N-(4-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 113237166
4-bromo-N-(5-chloropyrazin-2-yl)-3-methylbenzenesulfonamide
CID 103580611

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide (CID 83078624) is 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2c(Cl)cc(F)cc2Cl)ccc1Br.
What is the InChIKey of 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide?
The InChIKey is DJBHZTSAODLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2FNO2S/c1-7-4-9(2-3-10(7)14)21(19,20)18-13-11(15)5-8(17)6-12(13)16/h2-6,18H,1H3.
What are the key properties of 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide?
4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide has a molecular weight of 413.10 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,6-dichloro-4-fluorophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 83078624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).