4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide

C21H21N5O7S — CID 43985816

IUPAC4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(-c3ccc(OCC(C)C)nn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O7S/c1-13(2)12-33-21-8-7-18(22-23-21)15-5-4-6-16(9-15)24-34(31,32)17-10-19(25(27)28)14(3)20(11-17)26(29)30/h4-11,13,24H,12H2,1-3H3
InChIKeyOPWGWLQYQPOFIG-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.10
Rot. Bonds9

About 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide

4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide (PubChem CID 43985816) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide
PubChem CID43985816
Molecular FormulaC21H21N5O7S
Molecular Weight487.49 g/mol
Exact Mass487.12
IUPAC Name4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(-c3ccc(OCC(C)C)nn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O7S/c1-13(2)12-33-21-8-7-18(22-23-21)15-5-4-6-16(9-15)24-34(31,32)17-10-19(25(27)28)14(3)20(11-17)26(29)30/h4-11,13,24H,12H2,1-3H3
InChIKeyOPWGWLQYQPOFIG-UHFFFAOYSA-N
XLogP4.10
TPSA167.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 18575938
N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 43985818
2-chloro-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 43985825
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 46497692
2-chloro-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 43985827
N-[4-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]pyridine-3-sulfonamide
CID 7519314
3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7524051
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
CID 7593622
3,4-dichloro-N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 18569022
N-[4-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]thiophene-2-sulfonamide
CID 7524038
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide (CID 43985816) is 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(-c3ccc(OCC(C)C)nn3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide?
The InChIKey is OPWGWLQYQPOFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7S/c1-13(2)12-33-21-8-7-18(22-23-21)15-5-4-6-16(9-15)24-34(31,32)17-10-19(25(27)28)14(3)20(11-17)26(29)30/h4-11,13,24H,12H2,1-3H3.
What are the key properties of 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide?
4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide has a molecular weight of 487.49 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 43985816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).