3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide

C19H18N4O5S — CID 7524051

IUPAC3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCCCOc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1
InChIInChI=1S/C19H18N4O5S/c1-2-12-28-19-11-10-18(20-21-19)14-6-8-15(9-7-14)22-29(26,27)17-5-3-4-16(13-17)23(24)25/h3-11,13,22H,2,12H2,1H3
InChIKeyFPCHLLGEIOTQFY-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.64
Rot. Bonds8

About 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide

3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 7524051) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID7524051
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCCCOc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1
InChIInChI=1S/C19H18N4O5S/c1-2-12-28-19-11-10-18(20-21-19)14-6-8-15(9-7-14)22-29(26,27)17-5-3-4-16(13-17)23(24)25/h3-11,13,22H,2,12H2,1H3
InChIKeyFPCHLLGEIOTQFY-UHFFFAOYSA-N
XLogP3.64
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.64
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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Related Compounds

2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 30295090
4-methyl-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 8523124
3-nitro-N-[2-(6-phenylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 18588329
N-[4-(6-propoxypyridazin-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 41349150
2,3-dichloro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 41349149
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
2,5-dimethoxy-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 30295054
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 18575938
3-nitro-N-[4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 99842077
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide (CID 7524051) is 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide is CCCOc1ccc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nn1.
What is the InChIKey of 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is FPCHLLGEIOTQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-2-12-28-19-11-10-18(20-21-19)14-6-8-15(9-7-14)22-29(26,27)17-5-3-4-16(13-17)23(24)25/h3-11,13,22H,2,12H2,1H3.
What are the key properties of 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 414.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 7524051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).