6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole

C17H15F3N2O2S — CID 70693067

IUPAC6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C17H15F3N2O2S/c1-2-8-25(23,24)13-6-7-14-15(10-13)22-16(21-14)11-4-3-5-12(9-11)17(18,19)20/h3-7,9-10H,2,8H2,1H3,(H,21,22)
InChIKeyGBMMBKZVOXBMPW-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.43
Rot. Bonds4

About 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole

6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole (PubChem CID 70693067) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
PubChem CID70693067
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C17H15F3N2O2S/c1-2-8-25(23,24)13-6-7-14-15(10-13)22-16(21-14)11-4-3-5-12(9-11)17(18,19)20/h3-7,9-10H,2,8H2,1H3,(H,21,22)
InChIKeyGBMMBKZVOXBMPW-UHFFFAOYSA-N
XLogP4.43
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
The IUPAC name of 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole (CID 70693067) is 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
The canonical SMILES for 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole is CCCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
The InChIKey is GBMMBKZVOXBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-2-8-25(23,24)13-6-7-14-15(10-13)22-16(21-14)11-4-3-5-12(9-11)17(18,19)20/h3-7,9-10H,2,8H2,1H3,(H,21,22).
What are the key properties of 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole?
6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole has a molecular weight of 368.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfonyl-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 70693067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).