4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide

C17H15N5O7S2 — CID 16905791

IUPAC4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O7S2/c1-11-14(21(24)25)9-12(10-15(11)22(26)27)31(28,29)18-6-7-20-17(23)5-4-13(19-20)16-3-2-8-30-16/h2-5,8-10,18H,6-7H2,1H3
InChIKeyDYNSDGFFBJGYJO-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.08
Rot. Bonds8

About 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide

4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 16905791) has the molecular formula C17H15N5O7S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
PubChem CID16905791
Molecular FormulaC17H15N5O7S2
Molecular Weight465.47 g/mol
Exact Mass465.04
IUPAC Name4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O7S2/c1-11-14(21(24)25)9-12(10-15(11)22(26)27)31(28,29)18-6-7-20-17(23)5-4-13(19-20)16-3-2-8-30-16/h2-5,8-10,18H,6-7H2,1H3
InChIKeyDYNSDGFFBJGYJO-UHFFFAOYSA-N
XLogP2.08
TPSA167.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3,4-dichloro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16905781
3-chloro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16905803
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]propane-1-sulfonamide
CID 16905752
2,4-difluoro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16905802
4-acetyl-N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 121169943
N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 121034554
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241318
2-(4-methoxyphenoxy)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]ethanesulfonamide
CID 90518508
2-(3-methylphenyl)-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]acetamide
CID 16905716
2,5-dimethyl-N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 121169927
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
CID 41241418
2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659585

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide (CID 16905791) is 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is DYNSDGFFBJGYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O7S2/c1-11-14(21(24)25)9-12(10-15(11)22(26)27)31(28,29)18-6-7-20-17(23)5-4-13(19-20)16-3-2-8-30-16/h2-5,8-10,18H,6-7H2,1H3.
What are the key properties of 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 465.47 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16905791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).