2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole

C19H26F3N3O5S2 — CID 46851887

IUPAC2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(S(C)(=O)=O)C3)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C19H26F3N3O5S2/c1-18(2,3)10-17-23-15-9-13(32(28,29)14-11-24(12-14)31(4,26)27)5-6-16(15)25(17)7-8-30-19(20,21)22/h5-6,9,14H,7-8,10-12H2,1-4H3
InChIKeyLQYMRVYEWJMOEG-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.58
Rot. Bonds7

About 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole

2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole (PubChem CID 46851887) has the molecular formula C19H26F3N3O5S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
PubChem CID46851887
Molecular FormulaC19H26F3N3O5S2
Molecular Weight497.56 g/mol
Exact Mass497.13
IUPAC Name2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(S(C)(=O)=O)C3)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C19H26F3N3O5S2/c1-18(2,3)10-17-23-15-9-13(32(28,29)14-11-24(12-14)31(4,26)27)5-6-16(15)25(17)7-8-30-19(20,21)22/h5-6,9,14H,7-8,10-12H2,1-4H3
InChIKeyLQYMRVYEWJMOEG-UHFFFAOYSA-N
XLogP2.58
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
CID 91434195
3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
CID 46851728
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
CID 68870204
2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine
CID 11574714
2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
CID 160684475
tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
CID 161447721
2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 59192473
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418020
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole (CID 46851887) is 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole is CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(S(C)(=O)=O)C3)ccc2n1CCOC(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
The InChIKey is LQYMRVYEWJMOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O5S2/c1-18(2,3)10-17-23-15-9-13(32(28,29)14-11-24(12-14)31(4,26)27)5-6-16(15)25(17)7-8-30-19(20,21)22/h5-6,9,14H,7-8,10-12H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole?
2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole has a molecular weight of 497.56 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-(1-methylsulfonylazetidin-3-yl)sulfonyl-1-[2-(trifluoromethoxy)ethyl]benzimidazole is sourced from PubChem (CID 46851887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).