2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

C22H22N4O4S — CID 126925695

IUPAC2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
SMILESO=c1ccc(-c2cccnc2)nn1CC1CCCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22N4O4S/c27-22-8-6-20(17-3-1-10-23-14-17)24-25(22)15-18-4-2-11-26(18)31(28,29)19-5-7-21-16(13-19)9-12-30-21/h1,3,5-8,10,13-14,18H,2,4,9,11-12,15H2
InChIKeyQSPWGODONDPRMY-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.09
Rot. Bonds5

About 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126925695) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID126925695
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
SMILESO=c1ccc(-c2cccnc2)nn1CC1CCCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22N4O4S/c27-22-8-6-20(17-3-1-10-23-14-17)24-25(22)15-18-4-2-11-26(18)31(28,29)19-5-7-21-16(13-19)9-12-30-21/h1,3,5-8,10,13-14,18H,2,4,9,11-12,15H2
InChIKeyQSPWGODONDPRMY-UHFFFAOYSA-N
XLogP2.09
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923899
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]acetic acid
CID 61372462
2-[[1-(morpholine-4-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925649
2-[[1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925964
2-[[1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925926
2-[2-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 126925944
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-pyridin-3-ylsulfonylpiperazine
CID 55627540
2-[[1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925647
2-[[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925827
2-[[1-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925883
2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925916

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (CID 126925695) is 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is O=c1ccc(-c2cccnc2)nn1CC1CCCN1S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is QSPWGODONDPRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-22-8-6-20(17-3-1-10-23-14-17)24-25(22)15-18-4-2-11-26(18)31(28,29)19-5-7-21-16(13-19)9-12-30-21/h1,3,5-8,10,13-14,18H,2,4,9,11-12,15H2.
What are the key properties of 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?
2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 438.51 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126925695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).