4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one

C23H24F3N3O7S2 — CID 70213221

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one
SMILESCOc1ccc(CCNc2c(-c3ccc(S(C)(=O)=O)cc3)cnn(S(=O)(=O)CC(F)(F)F)c2=O)cc1OC
InChIInChI=1S/C23H24F3N3O7S2/c1-35-19-9-4-15(12-20(19)36-2)10-11-27-21-18(16-5-7-17(8-6-16)37(3,31)32)13-28-29(22(21)30)38(33,34)14-23(24,25)26/h4-9,12-13,27H,10-11,14H2,1-3H3
InChIKeyCOHXMNRYNOFRDG-UHFFFAOYSA-N
MW575.59 g/mol
LogP2.73
Rot. Bonds10

About 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one

4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one (PubChem CID 70213221) has the molecular formula C23H24F3N3O7S2 and a molecular weight of 575.59 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one
PubChem CID70213221
Molecular FormulaC23H24F3N3O7S2
Molecular Weight575.59 g/mol
Exact Mass575.10
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one
SMILESCOc1ccc(CCNc2c(-c3ccc(S(C)(=O)=O)cc3)cnn(S(=O)(=O)CC(F)(F)F)c2=O)cc1OC
InChIInChI=1S/C23H24F3N3O7S2/c1-35-19-9-4-15(12-20(19)36-2)10-11-27-21-18(16-5-7-17(8-6-16)37(3,31)32)13-28-29(22(21)30)38(33,34)14-23(24,25)26/h4-9,12-13,27H,10-11,14H2,1-3H3
InChIKeyCOHXMNRYNOFRDG-UHFFFAOYSA-N
XLogP2.73
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-phenyl-2-propan-2-yl-1,2-thiazol-3-one
CID 68682913
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551524
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimidin-2-amine
CID 63208375
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]ethanesulfonamide
CID 112984101
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-2-amine
CID 63874532
4-(cyclohexylamino)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10094146
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18827066
4-[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]benzenesulfonyl fluoride
CID 166411680
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-N-methylpyridine-3,5-diamine
CID 104532597
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine
CID 71908121

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one (CID 70213221) is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one is COc1ccc(CCNc2c(-c3ccc(S(C)(=O)=O)cc3)cnn(S(=O)(=O)CC(F)(F)F)c2=O)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one?
The InChIKey is COHXMNRYNOFRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O7S2/c1-35-19-9-4-15(12-20(19)36-2)10-11-27-21-18(16-5-7-17(8-6-16)37(3,31)32)13-28-29(22(21)30)38(33,34)14-23(24,25)26/h4-9,12-13,27H,10-11,14H2,1-3H3.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one?
4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one has a molecular weight of 575.59 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethylsulfonyl)pyridazin-3-one is sourced from PubChem (CID 70213221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).