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

C21H31N3O3S — CID 25094334

IUPAC1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-6-28(26,27)17-7-8-19-18(13-17)22-20(21(3,4)5)24(19)14-16-9-11-23(12-10-16)15(2)25/h7-8,13,16H,6,9-12,14H2,1-5H3
InChIKeyFJTPINLYFOCQFC-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.39
Rot. Bonds4

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

1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 25094334) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID25094334
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-6-28(26,27)17-7-8-19-18(13-17)22-20(21(3,4)5)24(19)14-16-9-11-23(12-10-16)15(2)25/h7-8,13,16H,6,9-12,14H2,1-5H3
InChIKeyFJTPINLYFOCQFC-UHFFFAOYSA-N
XLogP3.39
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.39
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-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone (CID 25094334) is 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone is CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is FJTPINLYFOCQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-6-28(26,27)17-7-8-19-18(13-17)22-20(21(3,4)5)24(19)14-16-9-11-23(12-10-16)15(2)25/h7-8,13,16H,6,9-12,14H2,1-5H3.
What are the key properties of 1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[(2-tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 405.56 g/mol, XLogP of 3.39, 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-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25094334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).