[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone

C22H24N2O5S — CID 645295

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCc2ccccc21
InChIInChI=1S/C22H24N2O5S/c25-22(24-12-9-16-3-1-2-4-19(16)24)17-7-10-23(11-8-17)30(26,27)18-5-6-20-21(15-18)29-14-13-28-20/h1-6,15,17H,7-14H2
InChIKeyFPQWKAGSJDVULX-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.45
Rot. Bonds3

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 645295) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
PubChem CID645295
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCc2ccccc21
InChIInChI=1S/C22H24N2O5S/c25-22(24-12-9-16-3-1-2-4-19(16)24)17-7-10-23(11-8-17)30(26,27)18-5-6-20-21(15-18)29-14-13-28-20/h1-6,15,17H,7-14H2
InChIKeyFPQWKAGSJDVULX-UHFFFAOYSA-N
XLogP2.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.45
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-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone (CID 645295) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone is O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCc2ccccc21.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone?
The InChIKey is FPQWKAGSJDVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c25-22(24-12-9-16-3-1-2-4-19(16)24)17-7-10-23(11-8-17)30(26,27)18-5-6-20-21(15-18)29-14-13-28-20/h1-6,15,17H,7-14H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 428.51 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).