4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C10H9BrCl2N4O3S — CID 104818496

IUPAC4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)n1
InChIInChI=1S/C10H9BrCl2N4O3S/c1-2-20-10-14-9(15-16-10)17-21(18,19)8-6(12)3-5(11)4-7(8)13/h3-4H,2H2,1H3,(H2,14,15,16,17)
InChIKeyAICKWCSGYGXXHS-UHFFFAOYSA-N
MW416.08 g/mol
LogP3.07
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 104818496) has the molecular formula C10H9BrCl2N4O3S and a molecular weight of 416.08 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID104818496
Molecular FormulaC10H9BrCl2N4O3S
Molecular Weight416.08 g/mol
Exact Mass413.90
IUPAC Name4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)n1
InChIInChI=1S/C10H9BrCl2N4O3S/c1-2-20-10-14-9(15-16-10)17-21(18,19)8-6(12)3-5(11)4-7(8)13/h3-4H,2H2,1H3,(H2,14,15,16,17)
InChIKeyAICKWCSGYGXXHS-UHFFFAOYSA-N
XLogP3.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.08
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 104818496) is 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CCOc1n[nH]c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)n1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is AICKWCSGYGXXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2N4O3S/c1-2-20-10-14-9(15-16-10)17-21(18,19)8-6(12)3-5(11)4-7(8)13/h3-4H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 416.08 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 104818496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).