1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

C25H30FN3O3S — CID 25094611

IUPAC1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1
InChIInChI=1S/C25H30FN3O3S/c1-17(30)28-13-11-18(12-14-28)16-29-23-10-9-21(15-22(23)27-24(29)25(2,3)4)33(31,32)20-7-5-19(26)6-8-20/h5-10,15,18H,11-14,16H2,1-4H3
InChIKeyWHHUKRUIJNQEMC-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.56
Rot. Bonds4

About 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone

1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 25094611) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID25094611
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1
InChIInChI=1S/C25H30FN3O3S/c1-17(30)28-13-11-18(12-14-28)16-29-23-10-9-21(15-22(23)27-24(29)25(2,3)4)33(31,32)20-7-5-19(26)6-8-20/h5-10,15,18H,11-14,16H2,1-4H3
InChIKeyWHHUKRUIJNQEMC-UHFFFAOYSA-N
XLogP4.56
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone (CID 25094611) is 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4ccc(F)cc4)ccc32)CC1.
What is the InChIKey of 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is WHHUKRUIJNQEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-17(30)28-13-11-18(12-14-28)16-29-23-10-9-21(15-22(23)27-24(29)25(2,3)4)33(31,32)20-7-5-19(26)6-8-20/h5-10,15,18H,11-14,16H2,1-4H3.
What are the key properties of 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 471.60 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25094611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).