2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole

C17H16F3N3O2S — CID 90275837

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C)ccc2n1C
InChIInChI=1S/C17H16F3N3O2S/c1-4-26(24,25)14-8-11(17(18,19)20)9-21-15(14)16-22-12-7-10(2)5-6-13(12)23(16)3/h5-9H,4H2,1-3H3
InChIKeyHDTVJLANGIEPEO-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.76
Rot. Bonds3

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole (PubChem CID 90275837) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole
PubChem CID90275837
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C)ccc2n1C
InChIInChI=1S/C17H16F3N3O2S/c1-4-26(24,25)14-8-11(17(18,19)20)9-21-15(14)16-22-12-7-10(2)5-6-13(12)23(16)3/h5-9H,4H2,1-3H3
InChIKeyHDTVJLANGIEPEO-UHFFFAOYSA-N
XLogP3.76
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole (CID 90275837) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C)ccc2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole?
The InChIKey is HDTVJLANGIEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-4-26(24,25)14-8-11(17(18,19)20)9-21-15(14)16-22-12-7-10(2)5-6-13(12)23(16)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole has a molecular weight of 383.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-1,5-dimethylbenzimidazole is sourced from PubChem (CID 90275837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).