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

C21H27N3O4S — CID 126923899

IUPAC6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2S(=O)(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)19-8-9-20(25)23(22-19)14-16-5-4-11-24(16)29(26,27)17-6-7-18-15(13-17)10-12-28-18/h6-9,13,16H,4-5,10-12,14H2,1-3H3
InChIKeyFYJDMDXOEQYBSG-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.33
Rot. Bonds4

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

6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126923899) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID126923899
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2S(=O)(=O)c2ccc3c(c2)CCO3)n1
InChIInChI=1S/C21H27N3O4S/c1-21(2,3)19-8-9-20(25)23(22-19)14-16-5-4-11-24(16)29(26,27)17-6-7-18-15(13-17)10-12-28-18/h6-9,13,16H,4-5,10-12,14H2,1-3H3
InChIKeyFYJDMDXOEQYBSG-UHFFFAOYSA-N
XLogP2.33
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126925093
2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925695
6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927712
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61372462
6-tert-butyl-2-[[1-(1,3,4-oxadiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924065
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
6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924003
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
(3S,8aR)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95768177
6-tert-butyl-2-[[1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924150
6-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126923988

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126923899) is 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2S(=O)(=O)c2ccc3c(c2)CCO3)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is FYJDMDXOEQYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-21(2,3)19-8-9-20(25)23(22-19)14-16-5-4-11-24(16)29(26,27)17-6-7-18-15(13-17)10-12-28-18/h6-9,13,16H,4-5,10-12,14H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 417.53 g/mol, XLogP of 2.33, 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)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126923899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).