N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C20H18F3N3O4S — CID 41241369

IUPACN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H18F3N3O4S/c1-30-16-7-5-14(6-8-16)18-9-10-19(27)26(25-18)12-11-24-31(28,29)17-4-2-3-15(13-17)20(21,22)23/h2-10,13,24H,11-12H2,1H3
InChIKeySQJSBDHSCAHHFL-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.92
Rot. Bonds7

About N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 41241369) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID41241369
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC NameN-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C20H18F3N3O4S/c1-30-16-7-5-14(6-8-16)18-9-10-19(27)26(25-18)12-11-24-31(28,29)17-4-2-3-15(13-17)20(21,22)23/h2-10,13,24H,11-12H2,1H3
InChIKeySQJSBDHSCAHHFL-UHFFFAOYSA-N
XLogP2.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 121034025
4-chloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 16820343
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16826007
2-methoxy-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 121034026
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 41241586
3-chloro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 20932408
3-fluoro-4-methoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825985
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 18569648
2,4-dichloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-5-methylbenzenesulfonamide
CID 121034014
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-phenylethanesulfonamide
CID 16820346
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3,5-difluorobenzenesulfonamide
CID 121034045
4-fluoro-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 18569804

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 41241369) is N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SQJSBDHSCAHHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-30-16-7-5-14(6-8-16)18-9-10-19(27)26(25-18)12-11-24-31(28,29)17-4-2-3-15(13-17)20(21,22)23/h2-10,13,24H,11-12H2,1H3.
What are the key properties of N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 453.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 41241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).