2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide

C18H16N4O5S — CID 16804366

IUPAC2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C18H16N4O5S/c1-12-3-8-15(22(24)25)11-17(12)28(26,27)20-14-6-4-13(5-7-14)16-9-10-18(23)21(2)19-16/h3-11,20H,1-2H3
InChIKeyREEGMJXFRSWMLY-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.46
Rot. Bonds5

About 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide

2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 16804366) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID16804366
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C18H16N4O5S/c1-12-3-8-15(22(24)25)11-17(12)28(26,27)20-14-6-4-13(5-7-14)16-9-10-18(23)21(2)19-16/h3-11,20H,1-2H3
InChIKeyREEGMJXFRSWMLY-UHFFFAOYSA-N
XLogP2.46
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide (CID 16804366) is 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2ccc(=O)n(C)n2)cc1.
What is the InChIKey of 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is REEGMJXFRSWMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-12-3-8-15(22(24)25)11-17(12)28(26,27)20-14-6-4-13(5-7-14)16-9-10-18(23)21(2)19-16/h3-11,20H,1-2H3.
What are the key properties of 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 16804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).