2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one

C23H24F3N3O3S2 — CID 166337667

IUPAC2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one
SMILESCCn1c(SC(C)C(=O)c2c(F)cc(F)cc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H24F3N3O3S2/c1-3-29-20-8-7-16(34(31,32)28-9-5-4-6-10-28)13-19(20)27-23(29)33-14(2)22(30)21-17(25)11-15(24)12-18(21)26/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyVQJMUNKNAHOYEK-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.01
Rot. Bonds7

About 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one (PubChem CID 166337667) has the molecular formula C23H24F3N3O3S2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one
PubChem CID166337667
Molecular FormulaC23H24F3N3O3S2
Molecular Weight511.59 g/mol
Exact Mass511.12
IUPAC Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one
SMILESCCn1c(SC(C)C(=O)c2c(F)cc(F)cc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H24F3N3O3S2/c1-3-29-20-8-7-16(34(31,32)28-9-5-4-6-10-28)13-19(20)27-23(29)33-14(2)22(30)21-17(25)11-15(24)12-18(21)26/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyVQJMUNKNAHOYEK-UHFFFAOYSA-N
XLogP5.01
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one with MolForge

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Related Compounds

1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 166189984
N-(2,6-difluorophenyl)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514918
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
(2R)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41291104
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 41155896
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16514877
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one?
The IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one (CID 166337667) is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one.
What is the SMILES notation for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one?
The canonical SMILES for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one is CCn1c(SC(C)C(=O)c2c(F)cc(F)cc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one?
The InChIKey is VQJMUNKNAHOYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S2/c1-3-29-20-8-7-16(34(31,32)28-9-5-4-6-10-28)13-19(20)27-23(29)33-14(2)22(30)21-17(25)11-15(24)12-18(21)26/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one?
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one has a molecular weight of 511.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,6-trifluorophenyl)propan-1-one is sourced from PubChem (CID 166337667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).