1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]

C18H17NO5S — CID 128851107

IUPAC1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]
SMILESO=S(=O)(c1cccc2c1OCC2)N1CCC2(C1)Oc1ccccc1O2
InChIInChI=1S/C18H17NO5S/c20-25(21,16-7-3-4-13-8-11-22-17(13)16)19-10-9-18(12-19)23-14-5-1-2-6-15(14)24-18/h1-7H,8-12H2
InChIKeyXJAOHPKLEUDNIG-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.18
Rot. Bonds2

About 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]

1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine] (PubChem CID 128851107) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine].

Molecular Properties

Compound Name1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]
PubChem CID128851107
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]
SMILESO=S(=O)(c1cccc2c1OCC2)N1CCC2(C1)Oc1ccccc1O2
InChIInChI=1S/C18H17NO5S/c20-25(21,16-7-3-4-13-8-11-22-17(13)16)19-10-9-18(12-19)23-14-5-1-2-6-15(14)24-18/h1-7H,8-12H2
InChIKeyXJAOHPKLEUDNIG-UHFFFAOYSA-N
XLogP2.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]?
The IUPAC name of 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine] (CID 128851107) is 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine].
What is the SMILES notation for 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]?
The canonical SMILES for 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine] is O=S(=O)(c1cccc2c1OCC2)N1CCC2(C1)Oc1ccccc1O2.
What is the InChIKey of 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]?
The InChIKey is XJAOHPKLEUDNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-25(21,16-7-3-4-13-8-11-22-17(13)16)19-10-9-18(12-19)23-14-5-1-2-6-15(14)24-18/h1-7H,8-12H2.
What are the key properties of 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine]?
1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine] has a molecular weight of 359.40 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)spiro[1,3-benzodioxole-2,3'-pyrrolidine] is sourced from PubChem (CID 128851107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).