N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C17H13BrFN3O3S — CID 23611789

IUPACN-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFN3O3S/c1-10-2-3-11(14-6-7-17(23)21-20-14)8-16(10)26(24,25)22-15-5-4-12(18)9-13(15)19/h2-9,22H,1H3,(H,21,23)
InChIKeyMCCUQINSXXOANX-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.45
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 23611789) has the molecular formula C17H13BrFN3O3S and a molecular weight of 438.28 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID23611789
Molecular FormulaC17H13BrFN3O3S
Molecular Weight438.28 g/mol
Exact Mass436.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFN3O3S/c1-10-2-3-11(14-6-7-17(23)21-20-14)8-16(10)26(24,25)22-15-5-4-12(18)9-13(15)19/h2-9,22H,1H3,(H,21,23)
InChIKeyMCCUQINSXXOANX-UHFFFAOYSA-N
XLogP3.45
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 23611789) is N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is MCCUQINSXXOANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3S/c1-10-2-3-11(14-6-7-17(23)21-20-14)8-16(10)26(24,25)22-15-5-4-12(18)9-13(15)19/h2-9,22H,1H3,(H,21,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 438.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-methyl-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 23611789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).