3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide

C21H23N3O5S — CID 42138790

IUPAC3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2nc(-c3ccccc3)ccc2=O)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-28-19-11-9-17(15-20(19)29-2)30(26,27)22-13-6-14-24-21(25)12-10-18(23-24)16-7-4-3-5-8-16/h3-5,7-12,15,22H,6,13-14H2,1-2H3
InChIKeyHFCBJSPEMDGBIR-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.30
Rot. Bonds9

About 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide

3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide (PubChem CID 42138790) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide
PubChem CID42138790
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2nc(-c3ccccc3)ccc2=O)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-28-19-11-9-17(15-20(19)29-2)30(26,27)22-13-6-14-24-21(25)12-10-18(23-24)16-7-4-3-5-8-16/h3-5,7-12,15,22H,6,13-14H2,1-2H3
InChIKeyHFCBJSPEMDGBIR-UHFFFAOYSA-N
XLogP2.30
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825985
3,4-dimethoxy-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033855
2-methoxy-4,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825990
5-bromo-2-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825988
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241318
4-butoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 41241285
2-methoxy-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 121034026
3,5-difluoro-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 121033963
3,4-dimethoxy-N-(1-methyl-3-phenylpyrazol-5-yl)benzenesulfonamide
CID 2815269
4-fluoro-N-[3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propyl]benzenesulfonamide
CID 42138848
4-iodo-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzenesulfonamide
CID 42143740
2,4,6-trimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 18569765

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide (CID 42138790) is 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCn2nc(-c3ccccc3)ccc2=O)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is HFCBJSPEMDGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-28-19-11-9-17(15-20(19)29-2)30(26,27)22-13-6-14-24-21(25)12-10-18(23-24)16-7-4-3-5-8-16/h3-5,7-12,15,22H,6,13-14H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide?
3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 42138790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).