1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole

C20H20FN3O4S — CID 647280

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1
InChIInChI=1S/C20H20FN3O4S/c21-14-1-3-18-17(11-14)22-13-24(18)15-5-7-23(8-6-15)29(25,26)16-2-4-19-20(12-16)28-10-9-27-19/h1-4,11-13,15H,5-10H2
InChIKeyMXVWQEQAIWUYLQ-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.97
Rot. Bonds3

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole

1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole (PubChem CID 647280) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole
PubChem CID647280
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1
InChIInChI=1S/C20H20FN3O4S/c21-14-1-3-18-17(11-14)22-13-24(18)15-5-7-23(8-6-15)29(25,26)16-2-4-19-20(12-16)28-10-9-27-19/h1-4,11-13,15H,5-10H2
InChIKeyMXVWQEQAIWUYLQ-UHFFFAOYSA-N
XLogP2.97
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole (CID 647280) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole?
The InChIKey is MXVWQEQAIWUYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-14-1-3-18-17(11-14)22-13-24(18)15-5-7-23(8-6-15)29(25,26)16-2-4-19-20(12-16)28-10-9-27-19/h1-4,11-13,15H,5-10H2.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole has a molecular weight of 417.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluorobenzimidazole is sourced from PubChem (CID 647280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).