5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C17H18F3N3O4S — CID 18363814

IUPAC5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCO2)cc1
InChIInChI=1S/C17H18F3N3O4S/c1-28(25,26)12-6-4-11(5-7-12)13-9-21-23(10-17(18,19)20)16(24)15(13)22-14-3-2-8-27-14/h4-7,9,14,22H,2-3,8,10H2,1H3
InChIKeyIQHWGUAKCGFXPO-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.42
Rot. Bonds5

About 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 18363814) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID18363814
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCO2)cc1
InChIInChI=1S/C17H18F3N3O4S/c1-28(25,26)12-6-4-11(5-7-12)13-9-21-23(10-17(18,19)20)16(24)15(13)22-14-3-2-8-27-14/h4-7,9,14,22H,2-3,8,10H2,1H3
InChIKeyIQHWGUAKCGFXPO-UHFFFAOYSA-N
XLogP2.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 18363814) is 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2cnn(CC(F)(F)F)c(=O)c2NC2CCCO2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is IQHWGUAKCGFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-28(25,26)12-6-4-11(5-7-12)13-9-21-23(10-17(18,19)20)16(24)15(13)22-14-3-2-8-27-14/h4-7,9,14,22H,2-3,8,10H2,1H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 417.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-4-(oxolan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 18363814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).