6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole

C20H22FN3O3S — CID 130391214

IUPAC6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(OC3CCN(c4ccc(F)cc4)CC3)[nH]c2c1
InChIInChI=1S/C20H22FN3O3S/c1-2-28(25,26)17-7-8-18-19(13-17)23-20(22-18)27-16-9-11-24(12-10-16)15-5-3-14(21)4-6-15/h3-8,13,16H,2,9-12H2,1H3,(H,22,23)
InChIKeySMIKXDHGEBODTB-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.54
Rot. Bonds5

About 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole

6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole (PubChem CID 130391214) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole.

Molecular Properties

Compound Name6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole
PubChem CID130391214
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc2nc(OC3CCN(c4ccc(F)cc4)CC3)[nH]c2c1
InChIInChI=1S/C20H22FN3O3S/c1-2-28(25,26)17-7-8-18-19(13-17)23-20(22-18)27-16-9-11-24(12-10-16)15-5-3-14(21)4-6-15/h3-8,13,16H,2,9-12H2,1H3,(H,22,23)
InChIKeySMIKXDHGEBODTB-UHFFFAOYSA-N
XLogP3.54
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole?
The IUPAC name of 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole (CID 130391214) is 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole.
What is the SMILES notation for 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole?
The canonical SMILES for 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole is CCS(=O)(=O)c1ccc2nc(OC3CCN(c4ccc(F)cc4)CC3)[nH]c2c1.
What is the InChIKey of 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole?
The InChIKey is SMIKXDHGEBODTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-2-28(25,26)17-7-8-18-19(13-17)23-20(22-18)27-16-9-11-24(12-10-16)15-5-3-14(21)4-6-15/h3-8,13,16H,2,9-12H2,1H3,(H,22,23).
What are the key properties of 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole?
6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole has a molecular weight of 403.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-2-[1-(4-fluorophenyl)piperidin-4-yl]oxy-1H-benzimidazole is sourced from PubChem (CID 130391214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).