N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C19H17N5O7S — CID 18575938

IUPACN-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2)nn1
InChIInChI=1S/C19H17N5O7S/c1-3-31-19-8-7-16(20-21-19)13-5-4-6-14(9-13)22-32(29,30)15-10-17(23(25)26)12(2)18(11-15)24(27)28/h4-11,22H,3H2,1-2H3
InChIKeyVYFYEXFXOKBAOE-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.47
Rot. Bonds8

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

N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 18575938) has the molecular formula C19H17N5O7S and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID18575938
Molecular FormulaC19H17N5O7S
Molecular Weight459.44 g/mol
Exact Mass459.08
IUPAC NameN-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2)nn1
InChIInChI=1S/C19H17N5O7S/c1-3-31-19-8-7-16(20-21-19)13-5-4-6-14(9-13)22-32(29,30)15-10-17(23(25)26)12(2)18(11-15)24(27)28/h4-11,22H,3H2,1-2H3
InChIKeyVYFYEXFXOKBAOE-UHFFFAOYSA-N
XLogP3.47
TPSA167.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.47
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'}

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Related Compounds

4-methyl-N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-3,5-dinitrobenzenesulfonamide
CID 43985816
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
CID 7593622
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 46497692
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
N-[3-[6-(2-methylpropoxy)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 43985818
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-2,5-dimethoxybenzenesulfonamide
CID 7553670
3-nitro-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7524051
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122356193
N-[3-(6-propoxypyridazin-3-yl)phenyl]thiophene-2-sulfonamide
CID 7524020
2,3-dichloro-N-[3-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 41349130
2,5-dichloro-N-[3-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 43985767
N-[3-(6-ethylsulfonylpyridazin-3-yl)phenyl]-4-phenylbenzenesulfonamide
CID 41159266

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 18575938) is N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2)nn1.
What is the InChIKey of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is VYFYEXFXOKBAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O7S/c1-3-31-19-8-7-16(20-21-19)13-5-4-6-14(9-13)22-32(29,30)15-10-17(23(25)26)12(2)18(11-15)24(27)28/h4-11,22H,3H2,1-2H3.
What are the key properties of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 459.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 18575938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).