2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide

C20H20N4O5S — CID 30295090

IUPAC2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCCCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)nn1
InChIInChI=1S/C20H20N4O5S/c1-3-12-29-20-11-10-18(21-22-20)15-5-7-16(8-6-15)23-30(27,28)19-13-17(24(25)26)9-4-14(19)2/h4-11,13,23H,3,12H2,1-2H3
InChIKeyBOQFVDOAZHKIQF-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.95
Rot. Bonds8

About 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide

2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide (PubChem CID 30295090) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
PubChem CID30295090
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
SMILESCCCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)nn1
InChIInChI=1S/C20H20N4O5S/c1-3-12-29-20-11-10-18(21-22-20)15-5-7-16(8-6-15)23-30(27,28)19-13-17(24(25)26)9-4-14(19)2/h4-11,13,23H,3,12H2,1-2H3
InChIKeyBOQFVDOAZHKIQF-UHFFFAOYSA-N
XLogP3.95
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.95
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

3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7524051
4-methyl-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 8523124
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
2-methyl-5-nitro-N-[4-(thiadiazol-4-yl)phenyl]benzenesulfonamide
CID 55985268
2,3-dichloro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 41349149
2,5-dimethoxy-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 30295054
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
N-[4-(6-propoxypyridazin-3-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 41349150
N-[2-[6-(4-ethoxyphenyl)pyridazin-3-yl]oxyethyl]-4-nitrobenzenesulfonamide
CID 41246500
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(6-amino-3-pyridinyl)-2-methyl-5-nitrobenzenesulfonamide
CID 60792562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide (CID 30295090) is 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide is CCCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)nn1.
What is the InChIKey of 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is BOQFVDOAZHKIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-3-12-29-20-11-10-18(21-22-20)15-5-7-16(8-6-15)23-30(27,28)19-13-17(24(25)26)9-4-14(19)2/h4-11,13,23H,3,12H2,1-2H3.
What are the key properties of 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide?
2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 428.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 30295090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).