6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one

C20H25N3O4S — CID 126927712

IUPAC6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)18-6-7-19(24)23(21-18)13-14-11-22(12-14)28(25,26)16-4-5-17-15(10-16)8-9-27-17/h4-7,10,14H,8-9,11-13H2,1-3H3
InChIKeyKWBNHPMJBCBUKN-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.80
Rot. Bonds4

About 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126927712) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126927712
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)18-6-7-19(24)23(21-18)13-14-11-22(12-14)28(25,26)16-4-5-17-15(10-16)8-9-27-17/h4-7,10,14H,8-9,11-13H2,1-3H3
InChIKeyKWBNHPMJBCBUKN-UHFFFAOYSA-N
XLogP1.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923899
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863179
1-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]-2-ethylimidazole
CID 163350041
6-tert-butyl-2-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927719
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980558
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 121175640
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 55502979
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one (CID 126927712) is 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is KWBNHPMJBCBUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)18-6-7-19(24)23(21-18)13-14-11-22(12-14)28(25,26)16-4-5-17-15(10-16)8-9-27-17/h4-7,10,14H,8-9,11-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 403.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126927712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).