6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one

C18H18N2O5S — CID 129339619

IUPAC6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
SMILESCc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)C2)cn1
InChIInChI=1S/C18H18N2O5S/c1-12-2-4-14(9-19-12)25-15-6-7-20(10-15)26(22,23)16-5-3-13-11-24-18(21)17(13)8-16/h2-5,8-9,15H,6-7,10-11H2,1H3/t15-/m0/s1
InChIKeyWEBSRUFKXWWPPY-HNNXBMFYSA-N
MW374.42 g/mol
LogP1.90
Rot. Bonds4

About 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one

6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one (PubChem CID 129339619) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
PubChem CID129339619
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one
SMILESCc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)C2)cn1
InChIInChI=1S/C18H18N2O5S/c1-12-2-4-14(9-19-12)25-15-6-7-20(10-15)26(22,23)16-5-3-13-11-24-18(21)17(13)8-16/h2-5,8-9,15H,6-7,10-11H2,1H3/t15-/m0/s1
InChIKeyWEBSRUFKXWWPPY-HNNXBMFYSA-N
XLogP1.90
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

6-[3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 129004903
2-methyl-5-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)oxypyridine
CID 90566562
5-[1-[(6-ethoxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]oxy-2-methylpyridine
CID 129004923
7-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 128998759
2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129335781
4-chloro-2-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129333956
2-methyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypyridine
CID 90566588
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 75495315
2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine
CID 153376594
4-[1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628899
1-[[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 129333815
6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129336647

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one (CID 129339619) is 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one is Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)OC4)C2)cn1.
What is the InChIKey of 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
The InChIKey is WEBSRUFKXWWPPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-2-4-14(9-19-12)25-15-6-7-20(10-15)26(22,23)16-5-3-13-11-24-18(21)17(13)8-16/h2-5,8-9,15H,6-7,10-11H2,1H3/t15-/m0/s1.
What are the key properties of 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one?
6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one has a molecular weight of 374.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 129339619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).