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

C21H22FN3O4S — CID 1469467

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole
SMILESCc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22FN3O4S/c1-14-23-18-12-15(22)2-4-19(18)25(14)16-6-8-24(9-7-16)30(26,27)17-3-5-20-21(13-17)29-11-10-28-20/h2-5,12-13,16H,6-11H2,1H3
InChIKeyAEMAKEGYYMWEKE-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.28
Rot. Bonds3

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole (PubChem CID 1469467) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole
PubChem CID1469467
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole
SMILESCc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H22FN3O4S/c1-14-23-18-12-15(22)2-4-19(18)25(14)16-6-8-24(9-7-16)30(26,27)17-3-5-20-21(13-17)29-11-10-28-20/h2-5,12-13,16H,6-11H2,1H3
InChIKeyAEMAKEGYYMWEKE-UHFFFAOYSA-N
XLogP3.28
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.28
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-fluoro-2-methylbenzimidazole?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole (CID 1469467) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole is Cc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
The InChIKey is AEMAKEGYYMWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-14-23-18-12-15(22)2-4-19(18)25(14)16-6-8-24(9-7-16)30(26,27)17-3-5-20-21(13-17)29-11-10-28-20/h2-5,12-13,16H,6-11H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-fluoro-2-methylbenzimidazole has a molecular weight of 431.49 g/mol, XLogP of 3.28, 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-fluoro-2-methylbenzimidazole is sourced from PubChem (CID 1469467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).