2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide

C18H14BrN3O4S — CID 30849544

IUPAC2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrN3O4S/c19-13-6-8-14(9-7-13)20-16(23)12-22-18(24)11-10-17(21-22)27(25,26)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,23)
InChIKeyNAPBFUDCCDKXOQ-UHFFFAOYSA-N
MW448.30 g/mol
LogP2.48
Rot. Bonds5

About 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide

2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide (PubChem CID 30849544) has the molecular formula C18H14BrN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide
PubChem CID30849544
Molecular FormulaC18H14BrN3O4S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrN3O4S/c19-13-6-8-14(9-7-13)20-16(23)12-22-18(24)11-10-17(21-22)27(25,26)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,23)
InChIKeyNAPBFUDCCDKXOQ-UHFFFAOYSA-N
XLogP2.48
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide (CID 30849544) is 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide is O=C(Cn1nc(S(=O)(=O)c2ccccc2)ccc1=O)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is NAPBFUDCCDKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O4S/c19-13-6-8-14(9-7-13)20-16(23)12-22-18(24)11-10-17(21-22)27(25,26)15-4-2-1-3-5-15/h1-11H,12H2,(H,20,23).
What are the key properties of 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide?
2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 448.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-6-oxopyridazin-1-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 30849544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).